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

C13H12N4O5S — CID 136923239

IUPAC3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H12N4O5S/c18-11(19)5-6-23-13-14-12(20)9(15-16-13)7-8-3-1-2-4-10(8)17(21)22/h1-4H,5-7H2,(H,18,19)(H,14,16,20)
InChIKeyPSRLLHJDPOBKNG-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.23
Rot. Bonds7

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

3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid (PubChem CID 136923239) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
PubChem CID136923239
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C13H12N4O5S/c18-11(19)5-6-23-13-14-12(20)9(15-16-13)7-8-3-1-2-4-10(8)17(21)22/h1-4H,5-7H2,(H,18,19)(H,14,16,20)
InChIKeyPSRLLHJDPOBKNG-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid (CID 136923239) is 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
The InChIKey is PSRLLHJDPOBKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c18-11(19)5-6-23-13-14-12(20)9(15-16-13)7-8-3-1-2-4-10(8)17(21)22/h1-4H,5-7H2,(H,18,19)(H,14,16,20).
What are the key properties of 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid?
3-[[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, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 136923239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).