1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C11H7N5O3 — CID 60709677

IUPAC1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H7N5O3/c12-5-11-13-7-15(14-11)6-10(17)8-2-1-3-9(4-8)16(18)19/h1-4,7H,6H2
InChIKeyDMYTXDJBIFRORG-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.94
Rot. Bonds4

About 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 60709677) has the molecular formula C11H7N5O3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID60709677
Molecular FormulaC11H7N5O3
Molecular Weight257.21 g/mol
Exact Mass257.05
IUPAC Name1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H7N5O3/c12-5-11-13-7-15(14-11)6-10(17)8-2-1-3-9(4-8)16(18)19/h1-4,7H,6H2
InChIKeyDMYTXDJBIFRORG-UHFFFAOYSA-N
XLogP0.94
TPSA114.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.94
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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Related Compounds

1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
CID 115944797
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
CID 62131043
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 60710329
5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310403
6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
CID 105061887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 60709677) is 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is DMYTXDJBIFRORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3/c12-5-11-13-7-15(14-11)6-10(17)8-2-1-3-9(4-8)16(18)19/h1-4,7H,6H2.
What are the key properties of 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 257.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 60709677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).