2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H19N3O3S — CID 114136254

IUPAC2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1CCCC1CCCC1
InChIInChI=1S/C12H19N3O3S/c16-10(17)8-19-12-14-13-11(18)15(12)7-3-6-9-4-1-2-5-9/h9H,1-8H2,(H,13,18)(H,16,17)
InChIKeyCICIYUZHEQYPQC-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.72
Rot. Bonds7

About 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114136254) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114136254
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1CCCC1CCCC1
InChIInChI=1S/C12H19N3O3S/c16-10(17)8-19-12-14-13-11(18)15(12)7-3-6-9-4-1-2-5-9/h9H,1-8H2,(H,13,18)(H,16,17)
InChIKeyCICIYUZHEQYPQC-UHFFFAOYSA-N
XLogP1.72
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid 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 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114136254) is 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1CCCC1CCCC1.
What is the InChIKey of 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CICIYUZHEQYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c16-10(17)8-19-12-14-13-11(18)15(12)7-3-6-9-4-1-2-5-9/h9H,1-8H2,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyclopentylpropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114136254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).