3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide

C21H17ClN4O — CID 1333387

IUPAC3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Cl
InChIInChI=1S/C21H17ClN4O/c1-13-8-9-15(11-17(13)22)21(27)23-18-12-20-19(10-14(18)2)24-26(25-20)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,23,27)
InChIKeyYAPFXBXPTSHIQH-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.94
Rot. Bonds3

About 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide

3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide (PubChem CID 1333387) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
PubChem CID1333387
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Cl
InChIInChI=1S/C21H17ClN4O/c1-13-8-9-15(11-17(13)22)21(27)23-18-12-20-19(10-14(18)2)24-26(25-20)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,23,27)
InChIKeyYAPFXBXPTSHIQH-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 1348241
N-(6-methyl-2-phenylbenzotriazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3142179
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-methyl-3-nitrobenzamide
CID 4502272
3-bromo-4-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 21212064
3-chloro-4-methyl-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17115248
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
CID 19630185
N-(6-methyl-2-phenylbenzotriazol-5-yl)-3-(2-methylpropoxy)benzamide
CID 17220342
N-(6-chloro-2-phenylbenzotriazol-5-yl)-2,4-dimethylbenzamide
CID 1397277
3-chloro-4-methyl-N-[2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 17219708
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3,4-dimethylbenzamide
CID 1316133
4-[(2R)-butan-2-yl]oxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 29093987
3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The IUPAC name of 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide (CID 1333387) is 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide is Cc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
The InChIKey is YAPFXBXPTSHIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-13-8-9-15(11-17(13)22)21(27)23-18-12-20-19(10-14(18)2)24-26(25-20)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,23,27).
What are the key properties of 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide?
3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide has a molecular weight of 376.85 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide is sourced from PubChem (CID 1333387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).