5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid

C17H12F3N3O3S — CID 142618671

IUPAC5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESCc1ccc(-c2ccc(Sc3n[nH]nc3C(=O)O)cc2)cc1OC(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c1-9-2-3-11(8-13(9)26-17(18,19)20)10-4-6-12(7-5-10)27-15-14(16(24)25)21-23-22-15/h2-8H,1H3,(H,24,25)(H,21,22,23)
InChIKeyGGGCAQJHNMFQLY-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.53
Rot. Bonds5

About 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid

5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 142618671) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID142618671
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Name5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESCc1ccc(-c2ccc(Sc3n[nH]nc3C(=O)O)cc2)cc1OC(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c1-9-2-3-11(8-13(9)26-17(18,19)20)10-4-6-12(7-5-10)27-15-14(16(24)25)21-23-22-15/h2-8H,1H3,(H,24,25)(H,21,22,23)
InChIKeyGGGCAQJHNMFQLY-UHFFFAOYSA-N
XLogP4.53
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 142618671) is 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid is Cc1ccc(-c2ccc(Sc3n[nH]nc3C(=O)O)cc2)cc1OC(F)(F)F.
What is the InChIKey of 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is GGGCAQJHNMFQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-9-2-3-11(8-13(9)26-17(18,19)20)10-4-6-12(7-5-10)27-15-14(16(24)25)21-23-22-15/h2-8H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 395.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-methyl-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 142618671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).