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

C10H15N5O3 — CID 749652

IUPAC1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCCCCC1
InChIInChI=1S/C10H15N5O3/c16-9(13-5-3-1-2-4-6-13)7-14-8-11-10(12-14)15(17)18/h8H,1-7H2
InChIKeyNFMMOXJOOWGZSX-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.59
Rot. Bonds3

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

1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 749652) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID749652
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCCCCC1
InChIInChI=1S/C10H15N5O3/c16-9(13-5-3-1-2-4-6-13)7-14-8-11-10(12-14)15(17)18/h8H,1-7H2
InChIKeyNFMMOXJOOWGZSX-UHFFFAOYSA-N
XLogP0.59
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.59
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-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 749652) is 1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is NFMMOXJOOWGZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/c16-9(13-5-3-1-2-4-6-13)7-14-8-11-10(12-14)15(17)18/h8H,1-7H2.
What are the key properties of 1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 253.26 g/mol, XLogP of 0.59, 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-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 749652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).