2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H10F3N3O2S — CID 29074935

IUPAC2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1CC(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)4-15-7(5-1-2-5)13-14-8(15)18-3-6(16)17/h5H,1-4H2,(H,16,17)
InChIKeyTXNOSICEOBIBBA-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.89
Rot. Bonds5

About 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074935) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074935
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1CC(F)(F)F
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)4-15-7(5-1-2-5)13-14-8(15)18-3-6(16)17/h5H,1-4H2,(H,16,17)
InChIKeyTXNOSICEOBIBBA-UHFFFAOYSA-N
XLogP1.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-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-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074935) is 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CC2)n1CC(F)(F)F.
What is the InChIKey of 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is TXNOSICEOBIBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)4-15-7(5-1-2-5)13-14-8(15)18-3-6(16)17/h5H,1-4H2,(H,16,17).
What are the key properties of 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).