3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

C11H16N4OS — CID 18170071

IUPAC3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1n[nH]c(C2CC2)n1
InChIInChI=1S/C11H16N4OS/c16-10-8(3-1-2-6-12-10)17-11-13-9(14-15-11)7-4-5-7/h7-8H,1-6H2,(H,12,16)(H,13,14,15)
InChIKeyHIIXWUPYXPFEIC-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.44
Rot. Bonds3

About 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one

3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (PubChem CID 18170071) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
PubChem CID18170071
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1n[nH]c(C2CC2)n1
InChIInChI=1S/C11H16N4OS/c16-10-8(3-1-2-6-12-10)17-11-13-9(14-15-11)7-4-5-7/h7-8H,1-6H2,(H,12,16)(H,13,14,15)
InChIKeyHIIXWUPYXPFEIC-UHFFFAOYSA-N
XLogP1.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2601930
3-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 17461573
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 18170035
1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
CID 50984647
N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 139668625
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethylacetamide
CID 139668641
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2601754
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 2601758
N-cyclopentyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4244565
N-cyclohexyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4626645
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7743189
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 8380189

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one (CID 18170071) is 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1n[nH]c(C2CC2)n1.
What is the InChIKey of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
The InChIKey is HIIXWUPYXPFEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c16-10-8(3-1-2-6-12-10)17-11-13-9(14-15-11)7-4-5-7/h7-8H,1-6H2,(H,12,16)(H,13,14,15).
What are the key properties of 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one?
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 18170071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).