1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone

C10H14BrN5O3 — CID 9420408

IUPAC1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCCCC1
InChIInChI=1S/C10H14BrN5O3/c11-9-12-10(16(18)19)13-15(9)7-8(17)14-5-3-1-2-4-6-14/h1-7H2
InChIKeySAKPXVZEBAEAEI-UHFFFAOYSA-N
MW332.16 g/mol
LogP1.35
Rot. Bonds3

About 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone

1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 9420408) has the molecular formula C10H14BrN5O3 and a molecular weight of 332.16 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID9420408
Molecular FormulaC10H14BrN5O3
Molecular Weight332.16 g/mol
Exact Mass331.03
IUPAC Name1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCCCC1
InChIInChI=1S/C10H14BrN5O3/c11-9-12-10(16(18)19)13-15(9)7-8(17)14-5-3-1-2-4-6-14/h1-7H2
InChIKeySAKPXVZEBAEAEI-UHFFFAOYSA-N
XLogP1.35
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone (CID 9420408) is 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1nc([N+](=O)[O-])nc1Br)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is SAKPXVZEBAEAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O3/c11-9-12-10(16(18)19)13-15(9)7-8(17)14-5-3-1-2-4-6-14/h1-7H2.
What are the key properties of 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 332.16 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 9420408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).