5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile

C16H11FN4 — CID 82200187

IUPAC5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccccc2)c1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FN4/c17-13-8-6-12(7-9-13)10-16-15(11-18)19-20-21(16)14-4-2-1-3-5-14/h1-9H,10H2
InChIKeyZBUIGHVZBPIZFT-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.87
Rot. Bonds3

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

5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile (PubChem CID 82200187) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
PubChem CID82200187
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccccc2)c1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FN4/c17-13-8-6-12(7-9-13)10-16-15(11-18)19-20-21(16)14-4-2-1-3-5-14/h1-9H,10H2
InChIKeyZBUIGHVZBPIZFT-UHFFFAOYSA-N
XLogP2.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)triazole-4-carbonitrile
CID 94937449
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
5-benzyl-1-(3-nitrophenyl)triazole-4-carbonitrile
CID 82200076
N-[3-(5-benzyl-4-cyanotriazol-1-yl)phenyl]acetamide
CID 94938971
5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
CID 94939874
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82196745

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile (CID 82200187) is 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile is N#Cc1nnn(-c2ccccc2)c1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile?
The InChIKey is ZBUIGHVZBPIZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-13-8-6-12(7-9-13)10-16-15(11-18)19-20-21(16)14-4-2-1-3-5-14/h1-9H,10H2.
What are the key properties of 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile?
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile has a molecular weight of 278.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 82200187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).