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

C9H10F3N3O3S — CID 63099667

IUPAC3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)5(3-6(16)17)19-8-14-13-7(18)15(8)4-1-2-4/h4-5H,1-3H2,(H,13,18)(H,16,17)
InChIKeyVXQYPBUUVLHDHF-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.40
Rot. Bonds5

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

3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid (PubChem CID 63099667) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
PubChem CID63099667
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)5(3-6(16)17)19-8-14-13-7(18)15(8)4-1-2-4/h4-5H,1-3H2,(H,13,18)(H,16,17)
InChIKeyVXQYPBUUVLHDHF-UHFFFAOYSA-N
XLogP1.40
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic 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 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid (CID 63099667) is 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid is O=C(O)CC(Sc1n[nH]c(=O)n1C1CC1)C(F)(F)F.
What is the InChIKey of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is VXQYPBUUVLHDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c10-9(11,12)5(3-6(16)17)19-8-14-13-7(18)15(8)4-1-2-4/h4-5H,1-3H2,(H,13,18)(H,16,17).
What are the key properties of 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid?
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 297.26 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63099667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).