3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

C14H12N4O6S — CID 135793980

IUPAC3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C14H12N4O6S/c19-11(8-1-3-9(4-2-8)18(23)24)7-25-14-15-13(22)10(16-17-14)5-6-12(20)21/h1-4H,5-7H2,(H,20,21)(H,15,17,22)
InChIKeyAJXWRQFDCAQJHY-UHFFFAOYSA-N
MW364.34 g/mol
LogP1.07
Rot. Bonds8

About 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135793980) has the molecular formula C14H12N4O6S and a molecular weight of 364.34 g/mol. Its IUPAC name is 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135793980
Molecular FormulaC14H12N4O6S
Molecular Weight364.34 g/mol
Exact Mass364.05
IUPAC Name3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C14H12N4O6S/c19-11(8-1-3-9(4-2-8)18(23)24)7-25-14-15-13(22)10(16-17-14)5-6-12(20)21/h1-4H,5-7H2,(H,20,21)(H,15,17,22)
InChIKeyAJXWRQFDCAQJHY-UHFFFAOYSA-N
XLogP1.07
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135760282
3-[5-oxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135686439
3-[3-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793989
2-[[6-[(4-methyl-2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
CID 136921629
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6402907
1-(4-fluorophenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699383
6-(4-chlorophenyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135853261
3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686430
4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 172877530
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
1-(4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 3344330

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135793980) is 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is AJXWRQFDCAQJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6S/c19-11(8-1-3-9(4-2-8)18(23)24)7-25-14-15-13(22)10(16-17-14)5-6-12(20)21/h1-4H,5-7H2,(H,20,21)(H,15,17,22).
What are the key properties of 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 364.34 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135793980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).