1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile

C13H17N5 — CID 62951228

IUPAC1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile
SMILESCCCC1CCC(C#N)C(n2cnc(C#N)n2)C1
InChIInChI=1S/C13H17N5/c1-2-3-10-4-5-11(7-14)12(6-10)18-9-16-13(8-15)17-18/h9-12H,2-6H2,1H3
InChIKeyVEZFRMFVHMNHMT-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.43
Rot. Bonds3

About 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile

1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 62951228) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile
PubChem CID62951228
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile
SMILESCCCC1CCC(C#N)C(n2cnc(C#N)n2)C1
InChIInChI=1S/C13H17N5/c1-2-3-10-4-5-11(7-14)12(6-10)18-9-16-13(8-15)17-18/h9-12H,2-6H2,1H3
InChIKeyVEZFRMFVHMNHMT-UHFFFAOYSA-N
XLogP2.43
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyanocycloheptyl)-1,2,4-triazole-3-carbonitrile
CID 62951230
2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 43292077
4-propyl-2-pyrrolidin-1-ylcyclohexane-1-carbonitrile
CID 43291506
2-piperidin-1-yl-4-propylcyclohexane-1-carbonitrile
CID 43291716
2-(4-cyclopropylpiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 61441188
2-hydroxy-4-propylcyclohexane-1-carbonitrile
CID 43292878
4-ethyl-2-(4-methylpyrazol-1-yl)cyclohexane-1-carbonitrile
CID 60872140
2-[4-(dimethylamino)piperidin-1-yl]-4-propylcyclohexane-1-carbonitrile
CID 43585983
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 66075911
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propylcyclohexane-1-carbonitrile
CID 63151145
1-(4-methylcyclohexyl)-1,2,4-triazole-3-carbonitrile
CID 64773861
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 63596308

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile (CID 62951228) is 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile is CCCC1CCC(C#N)C(n2cnc(C#N)n2)C1.
What is the InChIKey of 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is VEZFRMFVHMNHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-3-10-4-5-11(7-14)12(6-10)18-9-16-13(8-15)17-18/h9-12H,2-6H2,1H3.
What are the key properties of 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile?
1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-5-propylcyclohexyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62951228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).