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

C14H12N4O6S — CID 135793984

IUPAC3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C14H12N4O6S/c19-11(8-2-1-3-9(6-8)18(23)24)7-25-14-15-13(22)10(16-17-14)4-5-12(20)21/h1-3,6H,4-5,7H2,(H,20,21)(H,15,17,22)
InChIKeyPMHFZZCYQWNAFP-UHFFFAOYSA-N
MW364.34 g/mol
LogP1.07
Rot. Bonds8

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

3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135793984) has the molecular formula C14H12N4O6S and a molecular weight of 364.34 g/mol. Its IUPAC name is 3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135793984
Molecular FormulaC14H12N4O6S
Molecular Weight364.34 g/mol
Exact Mass364.05
IUPAC Name3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C14H12N4O6S/c19-11(8-2-1-3-9(6-8)18(23)24)7-25-14-15-13(22)10(16-17-14)4-5-12(20)21/h1-3,6H,4-5,7H2,(H,20,21)(H,15,17,22)
InChIKeyPMHFZZCYQWNAFP-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'}

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

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Related Compounds

3-(3-((4-Nitrobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 86261903
6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135443242
3-[3-({2-[(3-Acetylphenyl)amino]-2-oxoethyl}sulfanyl)-4-amino-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]propanoic acid
CID 30635042
6-methyl-3-{[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl}-1,2,4-triazin-5(4H)-one
CID 135443241
3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135560892
3-[3-({2-[(3-Acetylphenyl)amino]-2-oxoethyl}sulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]propanoic acid
CID 135560893
3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686477
3-[3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793980
2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetic acid
CID 136923193
2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
CID 136923216
3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
CID 136923239

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135793984) is 3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)[nH]c1=O.
What is the InChIKey of 3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is PMHFZZCYQWNAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O6S/c19-11(8-2-1-3-9(6-8)18(23)24)7-25-14-15-13(22)10(16-17-14)4-5-12(20)21/h1-3,6H,4-5,7H2,(H,20,21)(H,15,17,22).
What are the key properties of 3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(3-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-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135793984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).