5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile

C16H26N4 — CID 82208369

IUPAC5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile
SMILESCC(C)CCn1nnc(C#N)c1CCC1CCCCC1
InChIInChI=1S/C16H26N4/c1-13(2)10-11-20-16(15(12-17)18-19-20)9-8-14-6-4-3-5-7-14/h13-14H,3-11H2,1-2H3
InChIKeyPNZPVEBVGTYYKS-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.71
Rot. Bonds6

About 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile

5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile (PubChem CID 82208369) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile
PubChem CID82208369
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile
SMILESCC(C)CCn1nnc(C#N)c1CCC1CCCCC1
InChIInChI=1S/C16H26N4/c1-13(2)10-11-20-16(15(12-17)18-19-20)9-8-14-6-4-3-5-7-14/h13-14H,3-11H2,1-2H3
InChIKeyPNZPVEBVGTYYKS-UHFFFAOYSA-N
XLogP3.71
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile?
The IUPAC name of 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile (CID 82208369) is 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile is CC(C)CCn1nnc(C#N)c1CCC1CCCCC1.
What is the InChIKey of 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile?
The InChIKey is PNZPVEBVGTYYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-13(2)10-11-20-16(15(12-17)18-19-20)9-8-14-6-4-3-5-7-14/h13-14H,3-11H2,1-2H3.
What are the key properties of 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile?
5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile has a molecular weight of 274.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethyl)-1-(3-methylbutyl)triazole-4-carbonitrile is sourced from PubChem (CID 82208369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).