4-[(4-propyltriazol-1-yl)methyl]benzonitrile

C13H14N4 — CID 54771787

IUPAC4-[(4-propyltriazol-1-yl)methyl]benzonitrile
SMILESCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C13H14N4/c1-2-3-13-10-17(16-15-13)9-12-6-4-11(8-14)5-7-12/h4-7,10H,2-3,9H2,1H3
InChIKeyPJDGMQGZYBXJFC-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.15
Rot. Bonds4

About 4-[(4-propyltriazol-1-yl)methyl]benzonitrile

4-[(4-propyltriazol-1-yl)methyl]benzonitrile (PubChem CID 54771787) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[(4-propyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-propyltriazol-1-yl)methyl]benzonitrile
PubChem CID54771787
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-[(4-propyltriazol-1-yl)methyl]benzonitrile
SMILESCCCc1cn(Cc2ccc(C#N)cc2)nn1
InChIInChI=1S/C13H14N4/c1-2-3-13-10-17(16-15-13)9-12-6-4-11(8-14)5-7-12/h4-7,10H,2-3,9H2,1H3
InChIKeyPJDGMQGZYBXJFC-UHFFFAOYSA-N
XLogP2.15
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
1-methyl-4-phenyl-1H-1,2,3-triazole
CID 11309663
4-[(E)-2-[1-(2-fluoroethyl)triazol-4-yl]ethenyl]-N,N-dimethylaniline
CID 56949927
3-(4-Pyridin-2-yltriazol-1-yl)benzonitrile
CID 10236196
4-[(1H-1,2,3-Triazol-1-yl)methyl]benzonitrile
CID 14196997
4-[(4-Cyanophenyl)-(triazol-1-yl)methyl]benzonitrile
CID 44421541
4-[(4-Phenyl-1h-1,2,3-triazol-1-yl)methyl]benzonitrile
CID 11276968
1-Benzyl-4-phenyl-1,2,3-triazole
CID 11310894
1-Benzyl-4-hexyl-triazole
CID 54772019
1-Benzyl-4-cyclohexyl-1 h-1,2,3-triazole
CID 54772021
1-benzyl-4-(bromomethyl)-1H-1,2,3-triazole
CID 323376
1-benzyl-4-(chloromethyl)-1H-1,2,3-triazole
CID 12905755

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-propyltriazol-1-yl)methyl]benzonitrile (CID 54771787) is 4-[(4-propyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-propyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-propyltriazol-1-yl)methyl]benzonitrile is CCCc1cn(Cc2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[(4-propyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is PJDGMQGZYBXJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-2-3-13-10-17(16-15-13)9-12-6-4-11(8-14)5-7-12/h4-7,10H,2-3,9H2,1H3.
What are the key properties of 4-[(4-propyltriazol-1-yl)methyl]benzonitrile?
4-[(4-propyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 54771787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).