3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H17N3O2S — CID 115648676

IUPAC3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)C1CCCC1
InChIInChI=1S/C12H17N3O2S/c16-10(8-3-1-2-4-8)7-18-12-14-13-11(17)15(12)9-5-6-9/h8-9H,1-7H2,(H,13,17)
InChIKeyCJNMNFBWCZKNDQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.76
Rot. Bonds5

About 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 115648676) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID115648676
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)C1CCCC1
InChIInChI=1S/C12H17N3O2S/c16-10(8-3-1-2-4-8)7-18-12-14-13-11(17)15(12)9-5-6-9/h8-9H,1-7H2,(H,13,17)
InChIKeyCJNMNFBWCZKNDQ-UHFFFAOYSA-N
XLogP1.76
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 115648676) is 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C1CC1)C1CCCC1.
What is the InChIKey of 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is CJNMNFBWCZKNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-10(8-3-1-2-4-8)7-18-12-14-13-11(17)15(12)9-5-6-9/h8-9H,1-7H2,(H,13,17).
What are the key properties of 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 267.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115648676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).