5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile

C15H17ClN4 — CID 82206039

IUPAC5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4/c1-2-3-4-5-10-20-15(14(11-17)18-19-20)12-6-8-13(16)9-7-12/h6-9H,2-5,10H2,1H3
InChIKeyBVKIKSOCMRKKBX-UHFFFAOYSA-N
MW288.78 g/mol
LogP4.05
Rot. Bonds6

About 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile

5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile (PubChem CID 82206039) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
PubChem CID82206039
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4/c1-2-3-4-5-10-20-15(14(11-17)18-19-20)12-6-8-13(16)9-7-12/h6-9H,2-5,10H2,1H3
InChIKeyBVKIKSOCMRKKBX-UHFFFAOYSA-N
XLogP4.05
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.05
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
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208681
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
CID 82210762
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
CID 98824395
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile (CID 82206039) is 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile is CCCCCCn1nnc(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile?
The InChIKey is BVKIKSOCMRKKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-2-3-4-5-10-20-15(14(11-17)18-19-20)12-6-8-13(16)9-7-12/h6-9H,2-5,10H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile?
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile has a molecular weight of 288.78 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile is sourced from PubChem (CID 82206039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).