6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide

C20H21ClN6O — CID 112827279

IUPAC6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H21ClN6O/c21-16-8-4-3-7-15(16)18-23-20(26-25-18)24-19(28)14-9-10-17(22-13-14)27-11-5-1-2-6-12-27/h3-4,7-10,13H,1-2,5-6,11-12H2,(H2,23,24,25,26,28)
InChIKeyPTCYWEYGMKDOML-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.15
Rot. Bonds4

About 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide

6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide (PubChem CID 112827279) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide
PubChem CID112827279
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide
SMILESO=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H21ClN6O/c21-16-8-4-3-7-15(16)18-23-20(26-25-18)24-19(28)14-9-10-17(22-13-14)27-11-5-1-2-6-12-27/h3-4,7-10,13H,1-2,5-6,11-12H2,(H2,23,24,25,26,28)
InChIKeyPTCYWEYGMKDOML-UHFFFAOYSA-N
XLogP4.15
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 78878372
1-(4-bromophenyl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 60514600
6-(4-acetylpiperazin-1-yl)-N-(2,6-dichlorophenyl)pyridine-3-carboxamide
CID 109155174
N-(2-chlorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109160648
4-chloro-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-(diethylsulfamoyl)benzamide
CID 60514755
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
N-(6-amino-3-pyridinyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119515290
N-(2,3-dichlorophenyl)-6-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109154974
N-[2-(2-aminoethylcarbamoyl)phenyl]-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 120603494
6-pyrrolidin-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyridine-3-carboxamide
CID 154735988
(3S)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]oxolane-3-carboxamide
CID 95176892

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide (CID 112827279) is 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide is O=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide?
The InChIKey is PTCYWEYGMKDOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c21-16-8-4-3-7-15(16)18-23-20(26-25-18)24-19(28)14-9-10-17(22-13-14)27-11-5-1-2-6-12-27/h3-4,7-10,13H,1-2,5-6,11-12H2,(H2,23,24,25,26,28).
What are the key properties of 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide?
6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 112827279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).