3-butyl-5-nitrotriazole-4-carbonitrile

C7H9N5O2 — CID 69382305

IUPAC3-butyl-5-nitrotriazole-4-carbonitrile
SMILESCCCCn1nnc([N+](=O)[O-])c1C#N
InChIInChI=1S/C7H9N5O2/c1-2-3-4-11-6(5-8)7(9-10-11)12(13)14/h2-4H2,1H3
InChIKeyXXNFZTNWZZOFSH-UHFFFAOYSA-N
MW195.18 g/mol
LogP0.86
Rot. Bonds4

About 3-butyl-5-nitrotriazole-4-carbonitrile

3-butyl-5-nitrotriazole-4-carbonitrile (PubChem CID 69382305) has the molecular formula C7H9N5O2 and a molecular weight of 195.18 g/mol. Its IUPAC name is 3-butyl-5-nitrotriazole-4-carbonitrile.

Molecular Properties

Compound Name3-butyl-5-nitrotriazole-4-carbonitrile
PubChem CID69382305
Molecular FormulaC7H9N5O2
Molecular Weight195.18 g/mol
Exact Mass195.08
IUPAC Name3-butyl-5-nitrotriazole-4-carbonitrile
SMILESCCCCn1nnc([N+](=O)[O-])c1C#N
InChIInChI=1S/C7H9N5O2/c1-2-3-4-11-6(5-8)7(9-10-11)12(13)14/h2-4H2,1H3
InChIKeyXXNFZTNWZZOFSH-UHFFFAOYSA-N
XLogP0.86
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-butyl-5-nitrotriazole-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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-nitrotriazole-4-carbonitrile?
The IUPAC name of 3-butyl-5-nitrotriazole-4-carbonitrile (CID 69382305) is 3-butyl-5-nitrotriazole-4-carbonitrile.
What is the SMILES notation for 3-butyl-5-nitrotriazole-4-carbonitrile?
The canonical SMILES for 3-butyl-5-nitrotriazole-4-carbonitrile is CCCCn1nnc([N+](=O)[O-])c1C#N.
What is the InChIKey of 3-butyl-5-nitrotriazole-4-carbonitrile?
The InChIKey is XXNFZTNWZZOFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2/c1-2-3-4-11-6(5-8)7(9-10-11)12(13)14/h2-4H2,1H3.
What are the key properties of 3-butyl-5-nitrotriazole-4-carbonitrile?
3-butyl-5-nitrotriazole-4-carbonitrile has a molecular weight of 195.18 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-nitrotriazole-4-carbonitrile is sourced from PubChem (CID 69382305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).