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

C10H7FIN3O3S — CID 79772080

IUPAC2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccc(F)cc1I
InChIInChI=1S/C10H7FIN3O3S/c11-5-1-2-7(6(12)3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17)
InChIKeyPPFSQKKUDXYBIB-UHFFFAOYSA-N
MW395.15 g/mol
LogP1.48
Rot. Bonds4

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

2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 79772080) has the molecular formula C10H7FIN3O3S and a molecular weight of 395.15 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID79772080
Molecular FormulaC10H7FIN3O3S
Molecular Weight395.15 g/mol
Exact Mass394.92
IUPAC Name2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1ccc(F)cc1I
InChIInChI=1S/C10H7FIN3O3S/c11-5-1-2-7(6(12)3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17)
InChIKeyPPFSQKKUDXYBIB-UHFFFAOYSA-N
XLogP1.48
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[4-(4-fluoro-2-iodophenyl)-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

Related Compounds

2-[[5-ethyl-4-(4-fluoro-2-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79766989
2-[[4-(2,5-dibromophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55129885
2-[1-(4-fluoro-2-iodophenyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343102
2-[[4-(5-bromo-2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62898801
2-[[4-(4-bromo-2-cyanophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82713310
2-[[5-oxo-4-(2-propylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896002
2-[[4-(4-fluoro-3-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114840843
2-[[4-(2,4-dibromo-5-methoxyphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103416880
2-[[5-oxo-4-(3-propan-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896570
2-[[4-[4-(difluoromethoxy)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896167
2-[[4-(3-bromo-4-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63334369
2-[[4-(5-bromo-3-pyridinyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114223154

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 79772080) is 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1ccc(F)cc1I.
What is the InChIKey of 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PPFSQKKUDXYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FIN3O3S/c11-5-1-2-7(6(12)3-5)15-9(18)13-14-10(15)19-4-8(16)17/h1-3H,4H2,(H,13,18)(H,16,17).
What are the key properties of 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 395.15 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-2-iodophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 79772080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).