1-but-3-en-2-yl-3-nitro-1,2,4-triazole

C6H8N4O2 — CID 130702347

IUPAC1-but-3-en-2-yl-3-nitro-1,2,4-triazole
SMILESC=CC(C)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O2/c1-3-5(2)9-4-7-6(8-9)10(11)12/h3-5H,1H2,2H3
InChIKeyFXBVXJWUUHRBGH-UHFFFAOYSA-N
MW168.16 g/mol
LogP0.93
Rot. Bonds3

About 1-but-3-en-2-yl-3-nitro-1,2,4-triazole

1-but-3-en-2-yl-3-nitro-1,2,4-triazole (PubChem CID 130702347) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-nitro-1,2,4-triazole
PubChem CID130702347
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name1-but-3-en-2-yl-3-nitro-1,2,4-triazole
SMILESC=CC(C)n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O2/c1-3-5(2)9-4-7-6(8-9)10(11)12/h3-5H,1H2,2H3
InChIKeyFXBVXJWUUHRBGH-UHFFFAOYSA-N
XLogP0.93
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-but-3-en-2-yl-3-nitro-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 1-but-3-en-2-yl-3-nitro-1,2,4-triazole?
The IUPAC name of 1-but-3-en-2-yl-3-nitro-1,2,4-triazole (CID 130702347) is 1-but-3-en-2-yl-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-but-3-en-2-yl-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-but-3-en-2-yl-3-nitro-1,2,4-triazole is C=CC(C)n1cnc([N+](=O)[O-])n1.
What is the InChIKey of 1-but-3-en-2-yl-3-nitro-1,2,4-triazole?
The InChIKey is FXBVXJWUUHRBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-3-5(2)9-4-7-6(8-9)10(11)12/h3-5H,1H2,2H3.
What are the key properties of 1-but-3-en-2-yl-3-nitro-1,2,4-triazole?
1-but-3-en-2-yl-3-nitro-1,2,4-triazole has a molecular weight of 168.16 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-nitro-1,2,4-triazole is sourced from PubChem (CID 130702347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).