1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole

C16H12F3N3 — CID 46862898

IUPAC1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)14-8-6-13(7-9-14)15-11-22(21-20-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyCSLAVWIITLHEPP-UHFFFAOYSA-N
MW303.29 g/mol
LogP4.01
Rot. Bonds3

About 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole

1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole (PubChem CID 46862898) has the molecular formula C16H12F3N3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole
PubChem CID46862898
Molecular FormulaC16H12F3N3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole
SMILESFC(F)(F)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)14-8-6-13(7-9-14)15-11-22(21-20-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyCSLAVWIITLHEPP-UHFFFAOYSA-N
XLogP4.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole (CID 46862898) is 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole is FC(F)(F)c1ccc(-c2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole?
The InChIKey is CSLAVWIITLHEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3/c17-16(18,19)14-8-6-13(7-9-14)15-11-22(21-20-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole?
1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole has a molecular weight of 303.29 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 46862898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).