3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile

C16H11FN4 — CID 11594304

IUPAC3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nnn1Cc1ccccc1
InChIInChI=1S/C16H11FN4/c17-14-8-6-13(7-9-14)16-15(10-18)21(20-19-16)11-12-4-2-1-3-5-12/h1-9H,11H2
InChIKeyRDJPZZJAMRMONV-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.00
Rot. Bonds3

About 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile

3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile (PubChem CID 11594304) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
PubChem CID11594304
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nnn1Cc1ccccc1
InChIInChI=1S/C16H11FN4/c17-14-8-6-13(7-9-14)16-15(10-18)21(20-19-16)11-12-4-2-1-3-5-12/h1-9H,11H2
InChIKeyRDJPZZJAMRMONV-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
5-(1-benzyl-5-methyltriazol-4-yl)-2-fluorobenzonitrile
CID 68736404
3-(3-hydroxypropyl)-5-phenyltriazole-4-carbonitrile
CID 136572145
5-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82211795
1-benzyl-5-chloro-4-(4-methylphenyl)triazole
CID 72701212
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203530
1-benzyl-5-(2,3,4,5,6-pentafluorophenyl)triazole-4-carbonitrile
CID 11695985
1-[(4-fluorophenyl)methyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82203545
1-benzyl-3,5-bis(4-fluorophenyl)pyrazole
CID 19587500
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
CID 166068450

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile?
The IUPAC name of 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile (CID 11594304) is 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nnn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile?
The InChIKey is RDJPZZJAMRMONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-14-8-6-13(7-9-14)16-15(10-18)21(20-19-16)11-12-4-2-1-3-5-12/h1-9H,11H2.
What are the key properties of 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile?
3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 11594304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).