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

C10H15N5O4 — CID 47414917

IUPAC1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCC1CN(C(=O)Cn2cnc([N+](=O)[O-])n2)C(C)CO1
InChIInChI=1S/C10H15N5O4/c1-7-5-19-8(2)3-14(7)9(16)4-13-6-11-10(12-13)15(17)18/h6-8H,3-5H2,1-2H3
InChIKeyNVQBXAOKSDSRLV-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.18
Rot. Bonds3

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

1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 47414917) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID47414917
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESCC1CN(C(=O)Cn2cnc([N+](=O)[O-])n2)C(C)CO1
InChIInChI=1S/C10H15N5O4/c1-7-5-19-8(2)3-14(7)9(16)4-13-6-11-10(12-13)15(17)18/h6-8H,3-5H2,1-2H3
InChIKeyNVQBXAOKSDSRLV-UHFFFAOYSA-N
XLogP-0.18
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 47414917) is 1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is CC1CN(C(=O)Cn2cnc([N+](=O)[O-])n2)C(C)CO1.
What is the InChIKey of 1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is NVQBXAOKSDSRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4/c1-7-5-19-8(2)3-14(7)9(16)4-13-6-11-10(12-13)15(17)18/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 269.26 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylmorpholin-4-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 47414917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).