1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile

C17H13FN4 — CID 82203075

IUPAC1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2)c1Cc1ccc(F)cc1
InChIInChI=1S/C17H13FN4/c18-15-8-6-13(7-9-15)10-17-16(11-19)20-21-22(17)12-14-4-2-1-3-5-14/h1-9H,10,12H2
InChIKeyQRRWUUGYSQSQOP-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.93
Rot. Bonds4

About 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile

1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 82203075) has the molecular formula C17H13FN4 and a molecular weight of 292.32 g/mol. Its IUPAC name is 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
PubChem CID82203075
Molecular FormulaC17H13FN4
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC Name1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2)c1Cc1ccc(F)cc1
InChIInChI=1S/C17H13FN4/c18-15-8-6-13(7-9-15)10-17-16(11-19)20-21-22(17)12-14-4-2-1-3-5-14/h1-9H,10,12H2
InChIKeyQRRWUUGYSQSQOP-UHFFFAOYSA-N
XLogP2.93
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203488
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203530
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
CID 11695985
5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
CID 94937449
3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
CID 11594304
1-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82203545
5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795
1-benzyl-5-cyclohexyltriazole-4-carbonitrile
CID 82203030
(1,5-dibenzyltriazol-4-yl)methanamine
CID 82203152

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile (CID 82203075) is 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile is N#Cc1nnn(Cc2ccccc2)c1Cc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is QRRWUUGYSQSQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4/c18-15-8-6-13(7-9-15)10-17-16(11-19)20-21-22(17)12-14-4-2-1-3-5-14/h1-9H,10,12H2.
What are the key properties of 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile?
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 292.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82203075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).