5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid

C17H12F3N3O3S — CID 139449126

IUPAC5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)26-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15-14(16(24)25)21-23-22-15/h1-8H,9H2,(H,24,25)(H,21,22,23)
InChIKeyMAECKGPHDSXYEW-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.36
Rot. Bonds6

About 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid

5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (PubChem CID 139449126) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
PubChem CID139449126
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H12F3N3O3S/c18-17(19,20)26-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15-14(16(24)25)21-23-22-15/h1-8H,9H2,(H,24,25)(H,21,22,23)
InChIKeyMAECKGPHDSXYEW-UHFFFAOYSA-N
XLogP4.36
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic 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 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid (CID 139449126) is 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
The InChIKey is MAECKGPHDSXYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c18-17(19,20)26-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15-14(16(24)25)21-23-22-15/h1-8H,9H2,(H,24,25)(H,21,22,23).
What are the key properties of 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid?
5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid has a molecular weight of 395.36 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylsulfanyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 139449126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).