3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile

C16H24N4O — CID 79865366

IUPAC3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCC(C)Cn1ncnc1CC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C16H24N4O/c1-12(2)9-20-13(18-11-19-20)8-16(10-17)7-5-6-15(3,4)14(16)21/h11-12H,5-9H2,1-4H3
InChIKeyFFNAXEKOTVTGPH-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.77
Rot. Bonds4

About 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile

3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile (PubChem CID 79865366) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile
PubChem CID79865366
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile
SMILESCC(C)Cn1ncnc1CC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C16H24N4O/c1-12(2)9-20-13(18-11-19-20)8-16(10-17)7-5-6-15(3,4)14(16)21/h11-12H,5-9H2,1-4H3
InChIKeyFFNAXEKOTVTGPH-UHFFFAOYSA-N
XLogP2.77
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile (CID 79865366) is 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile is CC(C)Cn1ncnc1CC1(C#N)CCCC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile?
The InChIKey is FFNAXEKOTVTGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12(2)9-20-13(18-11-19-20)8-16(10-17)7-5-6-15(3,4)14(16)21/h11-12H,5-9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile?
3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 79865366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).