2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide

C17H21ClN4O — CID 4963637

IUPAC2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NC1CCCCCC1
InChIInChI=1S/C17H21ClN4O/c1-12-16(17(23)19-14-8-4-2-3-5-9-14)21-22(20-12)15-10-6-7-13(18)11-15/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,23)
InChIKeyOWJIVAKEYBKDLK-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.68
Rot. Bonds3

About 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide

2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide (PubChem CID 4963637) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
PubChem CID4963637
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide
SMILESCc1nn(-c2cccc(Cl)c2)nc1C(=O)NC1CCCCCC1
InChIInChI=1S/C17H21ClN4O/c1-12-16(17(23)19-14-8-4-2-3-5-9-14)21-22(20-12)15-10-6-7-13(18)11-15/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,23)
InChIKeyOWJIVAKEYBKDLK-UHFFFAOYSA-N
XLogP3.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 9488683
2-(3-chlorophenyl)-5-methyl-N-(2-oxo-2-piperidin-1-ylethyl)triazole-4-carboxamide
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2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
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2-(3-chlorophenyl)-N-(2-ethoxyethyl)-5-methyltriazole-4-carboxamide
CID 78903143
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2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
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2-(3-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyltriazole-4-carboxamide
CID 51648227
N-cyclohexyl-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 51237420
3-(2-chlorophenyl)-1-(3-chlorophenyl)-N-cyclohexylpyrazole-5-carboxamide
CID 42759394
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methanone;hydrochloride
CID 119934382

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide (CID 4963637) is 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide is Cc1nn(-c2cccc(Cl)c2)nc1C(=O)NC1CCCCCC1.
What is the InChIKey of 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide?
The InChIKey is OWJIVAKEYBKDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12-16(17(23)19-14-8-4-2-3-5-9-14)21-22(20-12)15-10-6-7-13(18)11-15/h6-7,10-11,14H,2-5,8-9H2,1H3,(H,19,23).
What are the key properties of 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide?
2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-cycloheptyl-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 4963637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).