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

C10H6F3N3O3S — CID 62897479

IUPAC2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H6F3N3O3S/c11-5-1-4(2-6(12)8(5)13)16-9(19)14-15-10(16)20-3-7(17)18/h1-2H,3H2,(H,14,19)(H,17,18)
InChIKeyGSQVOSMEOINNDS-UHFFFAOYSA-N
MW305.24 g/mol
LogP1.15
Rot. Bonds4

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

2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62897479) has the molecular formula C10H6F3N3O3S and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62897479
Molecular FormulaC10H6F3N3O3S
Molecular Weight305.24 g/mol
Exact Mass305.01
IUPAC Name2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(=O)n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H6F3N3O3S/c11-5-1-4(2-6(12)8(5)13)16-9(19)14-15-10(16)20-3-7(17)18/h1-2H,3H2,(H,14,19)(H,17,18)
InChIKeyGSQVOSMEOINNDS-UHFFFAOYSA-N
XLogP1.15
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-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

Triazole, 4a
CID 23244012
5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol
CID 2743358
Triazole, 4b
CID 25196159
1-(4-Fluorophenyl)-3-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea
CID 136018075
4-(4-fluorophenyl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
CID 141765795
1-(4-fluorophenyl)-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea
CID 173343597
N-(3,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081510
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2081644
N-(2,5-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2576433
N-ethyl-N-(4-fluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8488469
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 41471815
N-(3,5-difluorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42089164

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62897479) is 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(=O)n1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GSQVOSMEOINNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3S/c11-5-1-4(2-6(12)8(5)13)16-9(19)14-15-10(16)20-3-7(17)18/h1-2H,3H2,(H,14,19)(H,17,18).
What are the key properties of 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 305.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(3,4,5-trifluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62897479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).