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

C14H12F3N3O2S — CID 50958664

IUPAC2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2S/c15-14(16,17)9-3-1-2-4-10(9)20-12(8-5-6-8)18-19-13(20)23-7-11(21)22/h1-4,8H,5-7H2,(H,21,22)
InChIKeyOMVCITJDWBWQJC-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.34
Rot. Bonds5

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

2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 50958664) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID50958664
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(C2CC2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2S/c15-14(16,17)9-3-1-2-4-10(9)20-12(8-5-6-8)18-19-13(20)23-7-11(21)22/h1-4,8H,5-7H2,(H,21,22)
InChIKeyOMVCITJDWBWQJC-UHFFFAOYSA-N
XLogP3.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-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-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
2-{[4-[3,5-bis(trifluoromethyl)phenyl]-5-(1-naphthylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2732002
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
3-[5-Methylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
CID 155461366
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 977800
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 1144351
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352
methyl {[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 2193613
3-[5-Methylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-1-ol
CID 155461363
[4-(3-Cyano-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid methyl ester
CID 647506
3-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)thio]propanoic acid
CID 801986

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 50958664) is 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(C2CC2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is OMVCITJDWBWQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c15-14(16,17)9-3-1-2-4-10(9)20-12(8-5-6-8)18-19-13(20)23-7-11(21)22/h1-4,8H,5-7H2,(H,21,22).
What are the key properties of 2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 343.33 g/mol, XLogP of 3.34, 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-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 50958664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).