CAS No.: 112809-51-5 — Letrozole (来曲唑)

1. Primary Information

English name:	Letrozole
CAS No.:	112809-51-5
Molecular formula:	C₁₇H₁₁N₅
Molecular weight:	285.30 g/mol
SMILES:	C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
Structural class:
Other identifiers:	4,4'-(1H-1,2,4-triazol-1-yl-methylene)-bis(benzonitrile) CGS 20267 CGS-20267 CGS20267 Fémara

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥99%	160	2-8℃	in stock	-
Kehua Intelligence	1g	99%	72	2-8℃	in stock	-
Kehua Intelligence	5g	99%	224	2-8℃	in stock	-
Kehua Intelligence	25g	99%	640	2-8℃	in stock	-
Kehua Intelligence	100g	99%	2000	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 35 0 0 0 0 0 0 0999 V2000 0.0488 2.1750 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 2.3578 1.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 4.2817 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9267 -2.4767 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.6423 0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.7872 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 0.0797 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.0185 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -0.7463 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.2736 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 0.2435 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -0.8858 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 3.2701 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -1.4084 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.4229 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 -0.4188 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -1.5821 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 -1.2447 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -1.3506 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 3.6787 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -1.9243 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 -2.0630 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.9843 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.8858 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 0.9960 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 0.8642 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.0792 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 3.3165 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -2.0496 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.2308 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -0.2844 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -2.3001 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 4.2190 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 20 2 0 0 0 0 3 13 2 0 0 0 0 3 20 1 0 0 0 0 4 21 3 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 33 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

4.2 InChI

InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)