4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole

C8H16N4O2 — CID 69383475

IUPAC4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole
SMILESCCCCN1C=NN(CC)C1[N+](=O)[O-]
InChIInChI=1S/C8H16N4O2/c1-3-5-6-10-7-9-11(4-2)8(10)12(13)14/h7-8H,3-6H2,1-2H3
InChIKeyXORBFQYRPLYUEE-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.93
Rot. Bonds5

About 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole

4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole (PubChem CID 69383475) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole
PubChem CID69383475
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC Name4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole
SMILESCCCCN1C=NN(CC)C1[N+](=O)[O-]
InChIInChI=1S/C8H16N4O2/c1-3-5-6-10-7-9-11(4-2)8(10)12(13)14/h7-8H,3-6H2,1-2H3
InChIKeyXORBFQYRPLYUEE-UHFFFAOYSA-N
XLogP0.93
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole 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 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole?
The IUPAC name of 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole (CID 69383475) is 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole.
What is the SMILES notation for 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole?
The canonical SMILES for 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole is CCCCN1C=NN(CC)C1[N+](=O)[O-].
What is the InChIKey of 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole?
The InChIKey is XORBFQYRPLYUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2/c1-3-5-6-10-7-9-11(4-2)8(10)12(13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole?
4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole has a molecular weight of 200.24 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-ethyl-3-nitro-3H-1,2,4-triazole is sourced from PubChem (CID 69383475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).