4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile

C23H23N5 — CID 54770887

IUPAC4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile
SMILESCCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1
InChIInChI=1S/C23H23N5/c1-2-3-4-5-6-22-17-28(27-26-22)23(20-11-7-18(15-24)8-12-20)21-13-9-19(16-25)10-14-21/h7-14,17,23H,2-6H2,1H3
InChIKeyRGDKPUSXAQXYAG-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.78
Rot. Bonds8

About 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile

4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile (PubChem CID 54770887) has the molecular formula C23H23N5 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile
PubChem CID54770887
Molecular FormulaC23H23N5
Molecular Weight369.47 g/mol
Exact Mass369.20
IUPAC Name4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile
SMILESCCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1
InChIInChI=1S/C23H23N5/c1-2-3-4-5-6-22-17-28(27-26-22)23(20-11-7-18(15-24)8-12-20)21-13-9-19(16-25)10-14-21/h7-14,17,23H,2-6H2,1H3
InChIKeyRGDKPUSXAQXYAG-UHFFFAOYSA-N
XLogP4.78
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylphenyl)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]triazole
CID 152221091
1-(4-Methylbenzyl)-4-phenyl-1 h-1,2,3-triazole
CID 14612069
3-[4-[[4-(4-Methylphenyl)triazol-1-yl]methyl]phenyl]pyridine
CID 155542000
4-[(1H-1,2,3-Triazol-1-yl)methyl]benzonitrile
CID 14196997
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
1-Benzyl-4-(4-phenyl-[1,2,3]triazol-1-yl)-piperidine
CID 21219160
4-Phenyl-1-[(1-phenyltriazol-4-yl)methyl]piperidine
CID 44419066
4-[(4-Cyanophenyl)-(triazol-1-yl)methyl]benzonitrile
CID 44421541
1-[4-[(S)-(benzylamino)-cyclohexylmethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 69925414
1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 71452494
1-[[4-(1-Methylpyrazol-4-yl)phenyl]methyl]-4-phenyltriazole
CID 151105657
4-[(4-Phenyl-1h-1,2,3-triazol-1-yl)methyl]benzonitrile
CID 11276968

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile (CID 54770887) is 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile is CCCCCCc1cn(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile?
The InChIKey is RGDKPUSXAQXYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5/c1-2-3-4-5-6-22-17-28(27-26-22)23(20-11-7-18(15-24)8-12-20)21-13-9-19(16-25)10-14-21/h7-14,17,23H,2-6H2,1H3.
What are the key properties of 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile?
4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(4-hexyltriazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 54770887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).