5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid

C15H14ClF3N4O3S — CID 146812566

IUPAC5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCN(c2cc(Cl)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C15H14ClF3N4O3S/c16-8-5-9(7-10(6-8)26-15(17,18)19)23-3-1-11(2-4-23)27-13-12(14(24)25)20-22-21-13/h5-7,11H,1-4H2,(H,24,25)(H,20,21,22)
InChIKeySALDSXQAZMTJNL-UHFFFAOYSA-N
MW422.82 g/mol
LogP3.82
Rot. Bonds5

About 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid

5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 146812566) has the molecular formula C15H14ClF3N4O3S and a molecular weight of 422.82 g/mol. Its IUPAC name is 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID146812566
Molecular FormulaC15H14ClF3N4O3S
Molecular Weight422.82 g/mol
Exact Mass422.04
IUPAC Name5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1SC1CCN(c2cc(Cl)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C15H14ClF3N4O3S/c16-8-5-9(7-10(6-8)26-15(17,18)19)23-3-1-11(2-4-23)27-13-12(14(24)25)20-22-21-13/h5-7,11H,1-4H2,(H,24,25)(H,20,21,22)
InChIKeySALDSXQAZMTJNL-UHFFFAOYSA-N
XLogP3.82
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-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-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid (CID 146812566) is 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1SC1CCN(c2cc(Cl)cc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is SALDSXQAZMTJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O3S/c16-8-5-9(7-10(6-8)26-15(17,18)19)23-3-1-11(2-4-23)27-13-12(14(24)25)20-22-21-13/h5-7,11H,1-4H2,(H,24,25)(H,20,21,22).
What are the key properties of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid?
5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 422.82 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 146812566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).