1-butyl-4-methyl-5-nitrotriazole

C7H12N4O2 — CID 69383766

IUPAC1-butyl-4-methyl-5-nitrotriazole
SMILESCCCCn1nnc(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O2/c1-3-4-5-10-7(11(12)13)6(2)8-9-10/h3-5H2,1-2H3
InChIKeyFZRKYJDKGZSSJH-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.29
Rot. Bonds4

About 1-butyl-4-methyl-5-nitrotriazole

1-butyl-4-methyl-5-nitrotriazole (PubChem CID 69383766) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is 1-butyl-4-methyl-5-nitrotriazole.

Molecular Properties

Compound Name1-butyl-4-methyl-5-nitrotriazole
PubChem CID69383766
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name1-butyl-4-methyl-5-nitrotriazole
SMILESCCCCn1nnc(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H12N4O2/c1-3-4-5-10-7(11(12)13)6(2)8-9-10/h3-5H2,1-2H3
InChIKeyFZRKYJDKGZSSJH-UHFFFAOYSA-N
XLogP1.29
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.29
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 1-butyl-4-methyl-5-nitrotriazole?
The IUPAC name of 1-butyl-4-methyl-5-nitrotriazole (CID 69383766) is 1-butyl-4-methyl-5-nitrotriazole.
What is the SMILES notation for 1-butyl-4-methyl-5-nitrotriazole?
The canonical SMILES for 1-butyl-4-methyl-5-nitrotriazole is CCCCn1nnc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-butyl-4-methyl-5-nitrotriazole?
The InChIKey is FZRKYJDKGZSSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-3-4-5-10-7(11(12)13)6(2)8-9-10/h3-5H2,1-2H3.
What are the key properties of 1-butyl-4-methyl-5-nitrotriazole?
1-butyl-4-methyl-5-nitrotriazole has a molecular weight of 184.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-5-nitrotriazole is sourced from PubChem (CID 69383766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).