2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone

C15H15N5O7 — CID 5301082

IUPAC2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Oc1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C15H15N5O7/c21-13(18-3-5-24-6-4-18)8-19-15(16-14(17-19)20(22)23)27-10-1-2-11-12(7-10)26-9-25-11/h1-2,7H,3-6,8-9H2
InChIKeyHRJUVMRDQVFKHM-UHFFFAOYSA-N
MW377.31 g/mol
LogP0.57
Rot. Bonds5

About 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone

2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 5301082) has the molecular formula C15H15N5O7 and a molecular weight of 377.31 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID5301082
Molecular FormulaC15H15N5O7
Molecular Weight377.31 g/mol
Exact Mass377.10
IUPAC Name2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Oc1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C15H15N5O7/c21-13(18-3-5-24-6-4-18)8-19-15(16-14(17-19)20(22)23)27-10-1-2-11-12(7-10)26-9-25-11/h1-2,7H,3-6,8-9H2
InChIKeyHRJUVMRDQVFKHM-UHFFFAOYSA-N
XLogP0.57
TPSA131.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

5-(1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1,2,4-triazole
CID 5299575
2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 5297429
1-(1,3-benzodioxol-5-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)ethanone
CID 103098830
6-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7663844
5-nitro-2-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-triazole-3-carboxylic acid
CID 21247232
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 17088628
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 47300970
2-(2-morpholin-4-yl-2-oxoethyl)-6-(4-nitrophenyl)pyridazin-3-one
CID 7665412
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 648485

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone (CID 5301082) is 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone is O=C(Cn1nc([N+](=O)[O-])nc1Oc1ccc2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is HRJUVMRDQVFKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O7/c21-13(18-3-5-24-6-4-18)8-19-15(16-14(17-19)20(22)23)27-10-1-2-11-12(7-10)26-9-25-11/h1-2,7H,3-6,8-9H2.
What are the key properties of 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone?
2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 377.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 5301082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).