3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile

C16H9F3N4 — CID 11536926

IUPAC3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1c(-c2cc(F)c(F)cc2F)nnn1Cc1ccccc1
InChIInChI=1S/C16H9F3N4/c17-12-7-14(19)13(18)6-11(12)16-15(8-20)23(22-21-16)9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyVDWUCDJROIQUMB-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.28
Rot. Bonds3

About 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile

3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile (PubChem CID 11536926) has the molecular formula C16H9F3N4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile
PubChem CID11536926
Molecular FormulaC16H9F3N4
Molecular Weight314.27 g/mol
Exact Mass314.08
IUPAC Name3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1c(-c2cc(F)c(F)cc2F)nnn1Cc1ccccc1
InChIInChI=1S/C16H9F3N4/c17-12-7-14(19)13(18)6-11(12)16-15(8-20)23(22-21-16)9-10-4-2-1-3-5-10/h1-7H,9H2
InChIKeyVDWUCDJROIQUMB-UHFFFAOYSA-N
XLogP3.28
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile (CID 11536926) is 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile is N#Cc1c(-c2cc(F)c(F)cc2F)nnn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile?
The InChIKey is VDWUCDJROIQUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4/c17-12-7-14(19)13(18)6-11(12)16-15(8-20)23(22-21-16)9-10-4-2-1-3-5-10/h1-7H,9H2.
What are the key properties of 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile?
3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile has a molecular weight of 314.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(2,4,5-trifluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 11536926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).