5-benzyl-1-heptyltriazole-4-carbonitrile

C17H22N4 — CID 82208067

IUPAC5-benzyl-1-heptyltriazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1Cc1ccccc1
InChIInChI=1S/C17H22N4/c1-2-3-4-5-9-12-21-17(16(14-18)19-20-21)13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyVBBGPIHNBGNAHR-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.71
Rot. Bonds8

About 5-benzyl-1-heptyltriazole-4-carbonitrile

5-benzyl-1-heptyltriazole-4-carbonitrile (PubChem CID 82208067) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-benzyl-1-heptyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-benzyl-1-heptyltriazole-4-carbonitrile
PubChem CID82208067
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name5-benzyl-1-heptyltriazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1Cc1ccccc1
InChIInChI=1S/C17H22N4/c1-2-3-4-5-9-12-21-17(16(14-18)19-20-21)13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyVBBGPIHNBGNAHR-UHFFFAOYSA-N
XLogP3.71
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.71
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

1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
CID 94944092
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
1-butyl-5-ethyltriazole-4-carbonitrile
CID 69385908
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205781

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-heptyltriazole-4-carbonitrile?
The IUPAC name of 5-benzyl-1-heptyltriazole-4-carbonitrile (CID 82208067) is 5-benzyl-1-heptyltriazole-4-carbonitrile.
What is the SMILES notation for 5-benzyl-1-heptyltriazole-4-carbonitrile?
The canonical SMILES for 5-benzyl-1-heptyltriazole-4-carbonitrile is CCCCCCCn1nnc(C#N)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-heptyltriazole-4-carbonitrile?
The InChIKey is VBBGPIHNBGNAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-2-3-4-5-9-12-21-17(16(14-18)19-20-21)13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-13H2,1H3.
What are the key properties of 5-benzyl-1-heptyltriazole-4-carbonitrile?
5-benzyl-1-heptyltriazole-4-carbonitrile has a molecular weight of 282.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-heptyltriazole-4-carbonitrile is sourced from PubChem (CID 82208067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).