5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole

C9H14Br2N4O2 — CID 103098393

IUPAC5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
SMILESCC(C)(C)C(CBr)Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C9H14Br2N4O2/c1-9(2,3)6(4-10)5-14-7(11)12-8(13-14)15(16)17/h6H,4-5H2,1-3H3
InChIKeyXZLPAFRQWIKFTJ-UHFFFAOYSA-N
MW370.05 g/mol
LogP3.01
Rot. Bonds4

About 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole

5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole (PubChem CID 103098393) has the molecular formula C9H14Br2N4O2 and a molecular weight of 370.05 g/mol. Its IUPAC name is 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
PubChem CID103098393
Molecular FormulaC9H14Br2N4O2
Molecular Weight370.05 g/mol
Exact Mass367.95
IUPAC Name5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
SMILESCC(C)(C)C(CBr)Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C9H14Br2N4O2/c1-9(2,3)6(4-10)5-14-7(11)12-8(13-14)15(16)17/h6H,4-5H2,1-3H3
InChIKeyXZLPAFRQWIKFTJ-UHFFFAOYSA-N
XLogP3.01
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.05
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole (CID 103098393) is 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole is CC(C)(C)C(CBr)Cn1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole?
The InChIKey is XZLPAFRQWIKFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2N4O2/c1-9(2,3)6(4-10)5-14-7(11)12-8(13-14)15(16)17/h6H,4-5H2,1-3H3.
What are the key properties of 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole?
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole has a molecular weight of 370.05 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 103098393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).