2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine

C20H12F6N4S — CID 145155938

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine
SMILESCc1ccc(-c2ccc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n[nH]3)nc2)s1
InChIInChI=1S/C20H12F6N4S/c1-10-2-5-16(31-10)11-3-4-15(27-9-11)18-28-17(29-30-18)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h2-9H,1H3,(H,28,29,30)
InChIKeyKRLAQBRRCVKJHV-UHFFFAOYSA-N
MW454.40 g/mol
LogP6.61
Rot. Bonds3

About 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine

2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine (PubChem CID 145155938) has the molecular formula C20H12F6N4S and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine
PubChem CID145155938
Molecular FormulaC20H12F6N4S
Molecular Weight454.40 g/mol
Exact Mass454.07
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine
SMILESCc1ccc(-c2ccc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n[nH]3)nc2)s1
InChIInChI=1S/C20H12F6N4S/c1-10-2-5-16(31-10)11-3-4-15(27-9-11)18-28-17(29-30-18)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h2-9H,1H3,(H,28,29,30)
InChIKeyKRLAQBRRCVKJHV-UHFFFAOYSA-N
XLogP6.61
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine 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 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine (CID 145155938) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine is Cc1ccc(-c2ccc(-c3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n[nH]3)nc2)s1.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine?
The InChIKey is KRLAQBRRCVKJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N4S/c1-10-2-5-16(31-10)11-3-4-15(27-9-11)18-28-17(29-30-18)12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h2-9H,1H3,(H,28,29,30).
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine?
2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine has a molecular weight of 454.40 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]-5-(5-methylthiophen-2-yl)pyridine is sourced from PubChem (CID 145155938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).