1-hexyl-5-phenyltriazole-4-carbonitrile

C15H18N4 — CID 82205979

IUPAC1-hexyl-5-phenyltriazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1-c1ccccc1
InChIInChI=1S/C15H18N4/c1-2-3-4-8-11-19-15(14(12-16)17-18-19)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyFVJGHGRPHVXGCF-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.40
Rot. Bonds6

About 1-hexyl-5-phenyltriazole-4-carbonitrile

1-hexyl-5-phenyltriazole-4-carbonitrile (PubChem CID 82205979) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 1-hexyl-5-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-hexyl-5-phenyltriazole-4-carbonitrile
PubChem CID82205979
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name1-hexyl-5-phenyltriazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1-c1ccccc1
InChIInChI=1S/C15H18N4/c1-2-3-4-8-11-19-15(14(12-16)17-18-19)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyFVJGHGRPHVXGCF-UHFFFAOYSA-N
XLogP3.40
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-phenyltriazole-4-carbonitrile?
The IUPAC name of 1-hexyl-5-phenyltriazole-4-carbonitrile (CID 82205979) is 1-hexyl-5-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 1-hexyl-5-phenyltriazole-4-carbonitrile?
The canonical SMILES for 1-hexyl-5-phenyltriazole-4-carbonitrile is CCCCCCn1nnc(C#N)c1-c1ccccc1.
What is the InChIKey of 1-hexyl-5-phenyltriazole-4-carbonitrile?
The InChIKey is FVJGHGRPHVXGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4/c1-2-3-4-8-11-19-15(14(12-16)17-18-19)13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of 1-hexyl-5-phenyltriazole-4-carbonitrile?
1-hexyl-5-phenyltriazole-4-carbonitrile has a molecular weight of 254.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 82205979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).