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

C13H15N3O3S — CID 62896002

IUPAC2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1ccccc1-n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C13H15N3O3S/c1-2-5-9-6-3-4-7-10(9)16-12(19)14-15-13(16)20-8-11(17)18/h3-4,6-7H,2,5,8H2,1H3,(H,14,19)(H,17,18)
InChIKeyDZQGWTQFIOFTMW-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.69
Rot. Bonds6

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

2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62896002) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62896002
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCc1ccccc1-n1c(SCC(=O)O)n[nH]c1=O
InChIInChI=1S/C13H15N3O3S/c1-2-5-9-6-3-4-7-10(9)16-12(19)14-15-13(16)20-8-11(17)18/h3-4,6-7H,2,5,8H2,1H3,(H,14,19)(H,17,18)
InChIKeyDZQGWTQFIOFTMW-UHFFFAOYSA-N
XLogP1.69
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-oxo-4-(2-propylphenyl)-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-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62896002) is 2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCc1ccccc1-n1c(SCC(=O)O)n[nH]c1=O.
What is the InChIKey of 2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DZQGWTQFIOFTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-5-9-6-3-4-7-10(9)16-12(19)14-15-13(16)20-8-11(17)18/h3-4,6-7H,2,5,8H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62896002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).