1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole

C17H14F3N3 — CID 132531728

IUPAC1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole
SMILESFC(F)(F)Cc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C17H14F3N3/c18-17(19,20)11-15-16(14-9-5-2-6-10-14)21-22-23(15)12-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyAEVOMEOQDAVCKA-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.10
Rot. Bonds4

About 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole

1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole (PubChem CID 132531728) has the molecular formula C17H14F3N3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole.

Molecular Properties

Compound Name1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole
PubChem CID132531728
Molecular FormulaC17H14F3N3
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole
SMILESFC(F)(F)Cc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C17H14F3N3/c18-17(19,20)11-15-16(14-9-5-2-6-10-14)21-22-23(15)12-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyAEVOMEOQDAVCKA-UHFFFAOYSA-N
XLogP4.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole?
The IUPAC name of 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole (CID 132531728) is 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole.
What is the SMILES notation for 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole?
The canonical SMILES for 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole is FC(F)(F)Cc1c(-c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole?
The InChIKey is AEVOMEOQDAVCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3/c18-17(19,20)11-15-16(14-9-5-2-6-10-14)21-22-23(15)12-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole?
1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole has a molecular weight of 317.31 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenyl-5-(2,2,2-trifluoroethyl)triazole is sourced from PubChem (CID 132531728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).