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

C9H18N4O2 — CID 69383685

IUPAC2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CCC)C1[N+](=O)[O-]
InChIInChI=1S/C9H18N4O2/c1-3-5-7-12-9(13(14)15)11(6-4-2)8-10-12/h8-9H,3-7H2,1-2H3
InChIKeyZWDHTSPYJUCUJI-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.32
Rot. Bonds6

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

2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole (PubChem CID 69383685) has the molecular formula C9H18N4O2 and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole
PubChem CID69383685
Molecular FormulaC9H18N4O2
Molecular Weight214.27 g/mol
Exact Mass214.14
IUPAC Name2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CCC)C1[N+](=O)[O-]
InChIInChI=1S/C9H18N4O2/c1-3-5-7-12-9(13(14)15)11(6-4-2)8-10-12/h8-9H,3-7H2,1-2H3
InChIKeyZWDHTSPYJUCUJI-UHFFFAOYSA-N
XLogP1.32
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole (CID 69383685) is 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole is CCCCN1N=CN(CCC)C1[N+](=O)[O-].
What is the InChIKey of 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole?
The InChIKey is ZWDHTSPYJUCUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2/c1-3-5-7-12-9(13(14)15)11(6-4-2)8-10-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole?
2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole has a molecular weight of 214.27 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-nitro-4-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69383685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).