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

C13H11N4O5S- — CID 135686477

IUPAC3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyGHEBAXYIPKBYFE-UHFFFAOYSA-M
MW335.32 g/mol
LogP0.05
Rot. Bonds7

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

3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135686477) has the molecular formula C13H11N4O5S- and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135686477
Molecular FormulaC13H11N4O5S-
Molecular Weight335.32 g/mol
Exact Mass335.05
IUPAC Name3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyGHEBAXYIPKBYFE-UHFFFAOYSA-M
XLogP0.05
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135686477) is 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate 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]propanoate?
The InChIKey is GHEBAXYIPKBYFE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
3-[3-[(4-nitrophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 335.32 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]propanoate is sourced from PubChem (CID 135686477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).