1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile

C9H14N4 — CID 83167968

IUPAC1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(C)CCCn1cnc(C#N)n1
InChIInChI=1S/C9H14N4/c1-8(2)4-3-5-13-7-11-9(6-10)12-13/h7-8H,3-5H2,1-2H3
InChIKeyBLLFETXWAWSBEP-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.59
Rot. Bonds4

About 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile

1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 83167968) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile
PubChem CID83167968
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(C)CCCn1cnc(C#N)n1
InChIInChI=1S/C9H14N4/c1-8(2)4-3-5-13-7-11-9(6-10)12-13/h7-8H,3-5H2,1-2H3
InChIKeyBLLFETXWAWSBEP-UHFFFAOYSA-N
XLogP1.59
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5,5-Trifluoro-2-isocyano-2-[(3-methyl-1,2,4-triazol-1-yl)methyl]pentanenitrile
CID 57712416
5,5,5-Trifluoro-2-isocyano-2-[(3-propan-2-yl-1,2,4-triazol-1-yl)methyl]pentanenitrile
CID 57712440
[(3-i-propyl-1H-1,2,4-triazole-1-yl)methyl](3,3,3-trifluoropropyl) malononitrile
CID 86612659
[(3-t-butyl-1H-1,2,4-triazole-1-yl)methyl](3,3,3-trifluoropropyl) malononitrile
CID 86612660
{[3-(1,1-dimethylpropyl)-1H-1,2,4-triazole-1-yl]methyl}(3,3,3-trifluoropropyl) malononitrile
CID 86612661
2-[4,4,4-Trifluoro-1-(3-propan-2-yl-1,2,4-triazol-1-yl)butan-2-yl]propanedinitrile
CID 87604592
2-[1-(3-Tert-butyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
CID 87604596
5-Cyclobutyl-1-methyl-1,2,4-triazole
CID 15496058
1-Methyl-5-cyclopentyl-1H-1,2,4-triazole
CID 15496059
5-cyclohexyl-1-methyl-1H-1,2,4-triazole
CID 15496060
2-(2-Fluoro-2-methylpropyl)-1,2,4-triazole-3-carbonitrile
CID 84652990
2-(3-Fluorobutyl)-1,2,4-triazole-3-carbonitrile
CID 84652992

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile (CID 83167968) is 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile is CC(C)CCCn1cnc(C#N)n1.
What is the InChIKey of 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is BLLFETXWAWSBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-8(2)4-3-5-13-7-11-9(6-10)12-13/h7-8H,3-5H2,1-2H3.
What are the key properties of 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile?
1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 178.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 83167968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).