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

C11H17N5O3 — CID 9420184

IUPAC1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C11H17N5O3/c1-9-12-11(16(18)19)13-15(9)8-10(17)14-6-4-2-3-5-7-14/h2-8H2,1H3
InChIKeyNFMSZKNPMNVZRQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.90
Rot. Bonds3

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

1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 9420184) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID9420184
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc([N+](=O)[O-])nn1CC(=O)N1CCCCCC1
InChIInChI=1S/C11H17N5O3/c1-9-12-11(16(18)19)13-15(9)8-10(17)14-6-4-2-3-5-7-14/h2-8H2,1H3
InChIKeyNFMSZKNPMNVZRQ-UHFFFAOYSA-N
XLogP0.90
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.90
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-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone (CID 9420184) is 1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone is Cc1nc([N+](=O)[O-])nn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is NFMSZKNPMNVZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c1-9-12-11(16(18)19)13-15(9)8-10(17)14-6-4-2-3-5-7-14/h2-8H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(azepan-1-yl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 267.29 g/mol, XLogP of 0.90, 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-methyl-3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 9420184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).