3-hexyl-5-nitrotriazole-4-carbonitrile

C9H13N5O2 — CID 69383649

IUPAC3-hexyl-5-nitrotriazole-4-carbonitrile
SMILESCCCCCCn1nnc([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H13N5O2/c1-2-3-4-5-6-13-8(7-10)9(11-12-13)14(15)16/h2-6H2,1H3
InChIKeySENFKIMHDZFZGH-UHFFFAOYSA-N
MW223.24 g/mol
LogP1.64
Rot. Bonds6

About 3-hexyl-5-nitrotriazole-4-carbonitrile

3-hexyl-5-nitrotriazole-4-carbonitrile (PubChem CID 69383649) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 3-hexyl-5-nitrotriazole-4-carbonitrile.

Molecular Properties

Compound Name3-hexyl-5-nitrotriazole-4-carbonitrile
PubChem CID69383649
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name3-hexyl-5-nitrotriazole-4-carbonitrile
SMILESCCCCCCn1nnc([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H13N5O2/c1-2-3-4-5-6-13-8(7-10)9(11-12-13)14(15)16/h2-6H2,1H3
InChIKeySENFKIMHDZFZGH-UHFFFAOYSA-N
XLogP1.64
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hexyl-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-hexyl-5-nitrotriazole-4-carbonitrile?
The IUPAC name of 3-hexyl-5-nitrotriazole-4-carbonitrile (CID 69383649) is 3-hexyl-5-nitrotriazole-4-carbonitrile.
What is the SMILES notation for 3-hexyl-5-nitrotriazole-4-carbonitrile?
The canonical SMILES for 3-hexyl-5-nitrotriazole-4-carbonitrile is CCCCCCn1nnc([N+](=O)[O-])c1C#N.
What is the InChIKey of 3-hexyl-5-nitrotriazole-4-carbonitrile?
The InChIKey is SENFKIMHDZFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-2-3-4-5-6-13-8(7-10)9(11-12-13)14(15)16/h2-6H2,1H3.
What are the key properties of 3-hexyl-5-nitrotriazole-4-carbonitrile?
3-hexyl-5-nitrotriazole-4-carbonitrile has a molecular weight of 223.24 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-nitrotriazole-4-carbonitrile is sourced from PubChem (CID 69383649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).