2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile

C9H16N4 — CID 87804786

IUPAC2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile
SMILESCCN1N=CN(C#N)C1CC(C)C
InChIInChI=1S/C9H16N4/c1-4-13-9(5-8(2)3)12(6-10)7-11-13/h7-9H,4-5H2,1-3H3
InChIKeyORZCSYNIPRYRIK-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.42
Rot. Bonds3

About 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile

2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile (PubChem CID 87804786) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile
PubChem CID87804786
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile
SMILESCCN1N=CN(C#N)C1CC(C)C
InChIInChI=1S/C9H16N4/c1-4-13-9(5-8(2)3)12(6-10)7-11-13/h7-9H,4-5H2,1-3H3
InChIKeyORZCSYNIPRYRIK-UHFFFAOYSA-N
XLogP1.42
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile 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

3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804185
2-propan-2-yl-3-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804498
2-ethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804644
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611
3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804422
2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile
CID 87805016
4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole
CID 87804736
2-ethyl-4-(2-methylpropyl)-3-propan-2-yl-3H-1,2,4-triazole
CID 69386554
2-ethyl-4-(1,1,2,2,2-pentachloroethyl)-3-propyl-3H-1,2,4-triazole
CID 69384514
2-methyl-3-(2-methylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87803491
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387721
2-methyl-3H-1,2,4-triazole-3,4-dicarbonitrile
CID 87803793

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile?
The IUPAC name of 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile (CID 87804786) is 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile.
What is the SMILES notation for 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile?
The canonical SMILES for 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile is CCN1N=CN(C#N)C1CC(C)C.
What is the InChIKey of 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile?
The InChIKey is ORZCSYNIPRYRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-4-13-9(5-8(2)3)12(6-10)7-11-13/h7-9H,4-5H2,1-3H3.
What are the key properties of 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile?
2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile is sourced from PubChem (CID 87804786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).