1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one

C17H21ClN4O — CID 50980289

IUPAC1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCc1nc(CCN2CCCCCC2=O)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-13-19-16(10-12-21-11-4-2-3-5-17(21)23)22(20-13)15-8-6-14(18)7-9-15/h6-9H,2-5,10-12H2,1H3
InChIKeySBLGXQKPUHECSU-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.17
Rot. Bonds4

About 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one

1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one (PubChem CID 50980289) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
PubChem CID50980289
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one
SMILESCc1nc(CCN2CCCCCC2=O)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-13-19-16(10-12-21-11-4-2-3-5-17(21)23)22(20-13)15-8-6-14(18)7-9-15/h6-9H,2-5,10-12H2,1H3
InChIKeySBLGXQKPUHECSU-UHFFFAOYSA-N
XLogP3.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one (CID 50980289) is 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one is Cc1nc(CCN2CCCCCC2=O)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
The InChIKey is SBLGXQKPUHECSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-13-19-16(10-12-21-11-4-2-3-5-17(21)23)22(20-13)15-8-6-14(18)7-9-15/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one?
1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one has a molecular weight of 332.83 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]azepan-2-one is sourced from PubChem (CID 50980289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).