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

C13H12N4O5S — CID 136923216

IUPAC2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1)C(=O)O
InChIInChI=1S/C13H12N4O5S/c1-7(12(19)20)23-13-14-11(18)9(15-16-13)6-8-4-2-3-5-10(8)17(21)22/h2-5,7H,6H2,1H3,(H,19,20)(H,14,16,18)
InChIKeyZQQNGVKNBIGJSO-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.23
Rot. Bonds6

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

2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid (PubChem CID 136923216) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
PubChem CID136923216
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1)C(=O)O
InChIInChI=1S/C13H12N4O5S/c1-7(12(19)20)23-13-14-11(18)9(15-16-13)6-8-4-2-3-5-10(8)17(21)22/h2-5,7H,6H2,1H3,(H,19,20)(H,14,16,18)
InChIKeyZQQNGVKNBIGJSO-UHFFFAOYSA-N
XLogP1.23
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.23
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid (CID 136923216) is 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid is CC(Sc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The InChIKey is ZQQNGVKNBIGJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-7(12(19)20)23-13-14-11(18)9(15-16-13)6-8-4-2-3-5-10(8)17(21)22/h2-5,7H,6H2,1H3,(H,19,20)(H,14,16,18).
What are the key properties of 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid has a molecular weight of 336.33 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 136923216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).