2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile

C8H12N4 — CID 65251808

IUPAC2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile
SMILESCC(C)(C#N)CCn1cncn1
InChIInChI=1S/C8H12N4/c1-8(2,5-9)3-4-12-7-10-6-11-12/h6-7H,3-4H2,1-2H3
InChIKeyDXPZYDVUTCTYHY-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.22
Rot. Bonds3

About 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile

2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile (PubChem CID 65251808) has the molecular formula C8H12N4 and a molecular weight of 164.21 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile
PubChem CID65251808
Molecular FormulaC8H12N4
Molecular Weight164.21 g/mol
Exact Mass164.11
IUPAC Name2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile
SMILESCC(C)(C#N)CCn1cncn1
InChIInChI=1S/C8H12N4/c1-8(2,5-9)3-4-12-7-10-6-11-12/h6-7H,3-4H2,1-2H3
InChIKeyDXPZYDVUTCTYHY-UHFFFAOYSA-N
XLogP1.22
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
2,2-dimethyl-4-(4-methylpyrazol-1-yl)butanenitrile
CID 65256648
4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile
CID 130748530
calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
2-[methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]acetonitrile
CID 156563626
2-methyl-5-(1,2,4-triazol-1-yl)pentane-2-sulfonic acid
CID 140992909
2-(1,2,4-triazol-1-yl)ethanamine
CID 3039957
1-(2-fluoroethyl)-1,2,4-triazole
CID 18406854
1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
CID 143132022
1-(3-cyano-3-methylbutyl)pyrazole-4-carboxamide
CID 81252764
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
3,3-dimethyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]butan-1-amine
CID 115712768

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile (CID 65251808) is 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile is CC(C)(C#N)CCn1cncn1.
What is the InChIKey of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile?
The InChIKey is DXPZYDVUTCTYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4/c1-8(2,5-9)3-4-12-7-10-6-11-12/h6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile?
2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile has a molecular weight of 164.21 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile is sourced from PubChem (CID 65251808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).