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

C11H9F2N3O4S — CID 62896167

IUPAC2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2N3O4S/c12-9(13)20-7-3-1-6(2-4-7)16-10(19)14-15-11(16)21-5-8(17)18/h1-4,9H,5H2,(H,14,19)(H,17,18)
InChIKeyVTGZYUPQRUXQDQ-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.34
Rot. Bonds6

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

2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62896167) has the molecular formula C11H9F2N3O4S and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62896167
Molecular FormulaC11H9F2N3O4S
Molecular Weight317.27 g/mol
Exact Mass317.03
IUPAC Name2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H9F2N3O4S/c12-9(13)20-7-3-1-6(2-4-7)16-10(19)14-15-11(16)21-5-8(17)18/h1-4,9H,5H2,(H,14,19)(H,17,18)
InChIKeyVTGZYUPQRUXQDQ-UHFFFAOYSA-N
XLogP1.34
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-(difluoromethoxy)phenyl]-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-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62896167) is 2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VTGZYUPQRUXQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4S/c12-9(13)20-7-3-1-6(2-4-7)16-10(19)14-15-11(16)21-5-8(17)18/h1-4,9H,5H2,(H,14,19)(H,17,18).
What are the key properties of 2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 317.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62896167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).