5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile

C16H26N4 — CID 82205794

IUPAC5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1CCC1CCCCC1
InChIInChI=1S/C16H26N4/c1-2-3-7-12-20-16(15(13-17)18-19-20)11-10-14-8-5-4-6-9-14/h14H,2-12H2,1H3
InChIKeyRXPOEXWGHUSJBI-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.85
Rot. Bonds7

About 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile

5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile (PubChem CID 82205794) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile
PubChem CID82205794
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1CCC1CCCCC1
InChIInChI=1S/C16H26N4/c1-2-3-7-12-20-16(15(13-17)18-19-20)11-10-14-8-5-4-6-9-14/h14H,2-12H2,1H3
InChIKeyRXPOEXWGHUSJBI-UHFFFAOYSA-N
XLogP3.85
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile?
The IUPAC name of 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile (CID 82205794) is 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile.
What is the SMILES notation for 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile?
The canonical SMILES for 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile is CCCCCn1nnc(C#N)c1CCC1CCCCC1.
What is the InChIKey of 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile?
The InChIKey is RXPOEXWGHUSJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-2-3-7-12-20-16(15(13-17)18-19-20)11-10-14-8-5-4-6-9-14/h14H,2-12H2,1H3.
What are the key properties of 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile?
5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile has a molecular weight of 274.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethyl)-1-pentyltriazole-4-carbonitrile is sourced from PubChem (CID 82205794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).