1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone

C13H13N4O4S+ — CID 167313320

IUPAC1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone
SMILESO=C(C[n+]1cnn(C2CS(=O)C2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N4O4S/c18-13(10-1-3-11(4-2-10)17(19)20)5-15-8-14-16(9-15)12-6-22(21)7-12/h1-4,8-9,12H,5-7H2/q+1
InChIKeySYAULRWGYCWPKV-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.27
Rot. Bonds5

About 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone

1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone (PubChem CID 167313320) has the molecular formula C13H13N4O4S+ and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone
PubChem CID167313320
Molecular FormulaC13H13N4O4S+
Molecular Weight321.34 g/mol
Exact Mass321.07
IUPAC Name1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone
SMILESO=C(C[n+]1cnn(C2CS(=O)C2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N4O4S/c18-13(10-1-3-11(4-2-10)17(19)20)5-15-8-14-16(9-15)12-6-22(21)7-12/h1-4,8-9,12H,5-7H2/q+1
InChIKeySYAULRWGYCWPKV-UHFFFAOYSA-N
XLogP0.27
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.27
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carbonitrile bromide
CID 88819511
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3989850
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone
CID 102575515
2-(2H-imidazol-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 21235196
2-(3-methylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone chloride
CID 88819602
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone (CID 167313320) is 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone is O=C(C[n+]1cnn(C2CS(=O)C2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone?
The InChIKey is SYAULRWGYCWPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N4O4S/c18-13(10-1-3-11(4-2-10)17(19)20)5-15-8-14-16(9-15)12-6-22(21)7-12/h1-4,8-9,12H,5-7H2/q+1.
What are the key properties of 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone?
1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone has a molecular weight of 321.34 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-[1-(1-oxothietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone is sourced from PubChem (CID 167313320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).