4-butyl-5-nitro-2H-triazole

C6H10N4O2 — CID 15751540

IUPAC4-butyl-5-nitro-2H-triazole
SMILESCCCCc1n[nH]nc1[N+](=O)[O-]
InChIInChI=1S/C6H10N4O2/c1-2-3-4-5-6(10(11)12)8-9-7-5/h2-4H2,1H3,(H,7,8,9)
InChIKeyRYIWOGUQNIFJAJ-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.06
Rot. Bonds4

About 4-butyl-5-nitro-2H-triazole

4-butyl-5-nitro-2H-triazole (PubChem CID 15751540) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 4-butyl-5-nitro-2H-triazole.

Molecular Properties

Compound Name4-butyl-5-nitro-2H-triazole
PubChem CID15751540
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name4-butyl-5-nitro-2H-triazole
SMILESCCCCc1n[nH]nc1[N+](=O)[O-]
InChIInChI=1S/C6H10N4O2/c1-2-3-4-5-6(10(11)12)8-9-7-5/h2-4H2,1H3,(H,7,8,9)
InChIKeyRYIWOGUQNIFJAJ-UHFFFAOYSA-N
XLogP1.06
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butyl-5-nitro-2H-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-5-nitro-2H-triazole?
The IUPAC name of 4-butyl-5-nitro-2H-triazole (CID 15751540) is 4-butyl-5-nitro-2H-triazole.
What is the SMILES notation for 4-butyl-5-nitro-2H-triazole?
The canonical SMILES for 4-butyl-5-nitro-2H-triazole is CCCCc1n[nH]nc1[N+](=O)[O-].
What is the InChIKey of 4-butyl-5-nitro-2H-triazole?
The InChIKey is RYIWOGUQNIFJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-2-3-4-5-6(10(11)12)8-9-7-5/h2-4H2,1H3,(H,7,8,9).
What are the key properties of 4-butyl-5-nitro-2H-triazole?
4-butyl-5-nitro-2H-triazole has a molecular weight of 170.17 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-nitro-2H-triazole is sourced from PubChem (CID 15751540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).