3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

C14H16N4OS — CID 51319975

IUPAC3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1ncn(-c2ccccc2)n1
InChIInChI=1S/C14H16N4OS/c19-13-12(8-4-5-9-15-13)20-14-16-10-18(17-14)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,15,19)
InChIKeyCPPCAMIMSUUZAL-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.03
Rot. Bonds3

About 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 51319975) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID51319975
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1ncn(-c2ccccc2)n1
InChIInChI=1S/C14H16N4OS/c19-13-12(8-4-5-9-15-13)20-14-16-10-18(17-14)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,15,19)
InChIKeyCPPCAMIMSUUZAL-UHFFFAOYSA-N
XLogP2.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 51319975) is 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1ncn(-c2ccccc2)n1.
What is the InChIKey of 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is CPPCAMIMSUUZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-13-12(8-4-5-9-15-13)20-14-16-10-18(17-14)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,15,19).
What are the key properties of 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 288.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 51319975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).