methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate

C17H12F3N3O3S — CID 147475283

IUPACmethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H12F3N3O3S/c1-25-16(24)14-15(22-23-21-14)27-13-8-4-11(5-9-13)10-2-6-12(7-3-10)26-17(18,19)20/h2-9H,1H3,(H,21,22,23)
InChIKeyFCOMJNKZDAYTRO-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.31
Rot. Bonds5

About methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate

methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate (PubChem CID 147475283) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate
PubChem CID147475283
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Namemethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H12F3N3O3S/c1-25-16(24)14-15(22-23-21-14)27-13-8-4-11(5-9-13)10-2-6-12(7-3-10)26-17(18,19)20/h2-9H,1H3,(H,21,22,23)
InChIKeyFCOMJNKZDAYTRO-UHFFFAOYSA-N
XLogP4.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate 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 methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate (CID 147475283) is methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate is COC(=O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate?
The InChIKey is FCOMJNKZDAYTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-25-16(24)14-15(22-23-21-14)27-13-8-4-11(5-9-13)10-2-6-12(7-3-10)26-17(18,19)20/h2-9H,1H3,(H,21,22,23).
What are the key properties of methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate?
methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate is sourced from PubChem (CID 147475283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).