2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine

C24H21F3N4 — CID 176556163

IUPAC2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N4/c1-17-10-11-18(15-20(17)24(25,26)27)12-13-22-29-30-23(21-9-5-6-14-28-21)31(22)16-19-7-3-2-4-8-19/h2-11,14-15H,12-13,16H2,1H3
InChIKeyNLOFOABFUQDQFY-UHFFFAOYSA-N
MW422.45 g/mol
LogP5.50
Rot. Bonds6

About 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine

2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 176556163) has the molecular formula C24H21F3N4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID176556163
Molecular FormulaC24H21F3N4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C24H21F3N4/c1-17-10-11-18(15-20(17)24(25,26)27)12-13-22-29-30-23(21-9-5-6-14-28-21)31(22)16-19-7-3-2-4-8-19/h2-11,14-15H,12-13,16H2,1H3
InChIKeyNLOFOABFUQDQFY-UHFFFAOYSA-N
XLogP5.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine (CID 176556163) is 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is NLOFOABFUQDQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4/c1-17-10-11-18(15-20(17)24(25,26)27)12-13-22-29-30-23(21-9-5-6-14-28-21)31(22)16-19-7-3-2-4-8-19/h2-11,14-15H,12-13,16H2,1H3.
What are the key properties of 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine?
2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 422.45 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 176556163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).