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

C8H10F3N3O2S — CID 63227233

IUPAC2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C8H10F3N3O2S/c1-5-12-13-7(17-4-6(15)16)14(5)3-2-8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyKBTOBFJISBSZOW-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.72
Rot. Bonds5

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

2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63227233) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63227233
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C8H10F3N3O2S/c1-5-12-13-7(17-4-6(15)16)14(5)3-2-8(9,10)11/h2-4H2,1H3,(H,15,16)
InChIKeyKBTOBFJISBSZOW-UHFFFAOYSA-N
XLogP1.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-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-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63227233) is 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1CCC(F)(F)F.
What is the InChIKey of 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is KBTOBFJISBSZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-5-12-13-7(17-4-6(15)16)14(5)3-2-8(9,10)11/h2-4H2,1H3,(H,15,16).
What are the key properties of 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 269.25 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).