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

C13H12N4O5S — CID 86261903

IUPAC3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C13H12N4O5S/c18-11(19)6-5-10-12(20)14-13(16-15-10)23-7-8-1-3-9(4-2-8)17(21)22/h1-4H,5-7H2,(H,18,19)(H,14,16,20)
InChIKeyGHEBAXYIPKBYFE-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.38
Rot. Bonds7

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

3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 86261903) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID86261903
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C13H12N4O5S/c18-11(19)6-5-10-12(20)14-13(16-15-10)23-7-8-1-3-9(4-2-8)17(21)22/h1-4H,5-7H2,(H,18,19)(H,14,16,20)
InChIKeyGHEBAXYIPKBYFE-UHFFFAOYSA-N
XLogP1.38
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
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

6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-2H-1,2,4-triazin-5-one
CID 135422657
3-(5-Oxo-3-((2-oxo-2-(p-tolylamino)ethyl)thio)-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135506722
3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135777919
3-[3-({2-[(4-Ethylphenyl)amino]-2-oxoethyl}sulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]propanoic acid
CID 135634678
3-(3-((2-((4-Nitrophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 86261902
2-[2-[1-(4-Nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135432062
3-[3-({2-[(4-Butylphenyl)amino]-2-oxoethyl}sulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]propanoic acid
CID 135560921
2-{2-[(2Z)-3-(4-nitrophenyl)-1,2-diazabut-2-enylidene]-4-hydroxy-1,3-thiazolin-5-yl}acetic acid
CID 135589041
2-[(2E)-2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135591001
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
3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793984

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 86261903) is 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is GHEBAXYIPKBYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c18-11(19)6-5-10-12(20)14-13(16-15-10)23-7-8-1-3-9(4-2-8)17(21)22/h1-4H,5-7H2,(H,18,19)(H,14,16,20).
What are the key properties of 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 336.33 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 86261903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).