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

C13H11Cl2N3O3S — CID 135686468

IUPAC3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O
InChIInChI=1S/C13H11Cl2N3O3S/c14-8-2-1-7(9(15)5-8)6-22-13-16-12(21)10(17-18-13)3-4-11(19)20/h1-2,5H,3-4,6H2,(H,19,20)(H,16,18,21)
InChIKeyRTPQWVIIWSEWBV-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.78
Rot. Bonds6

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

3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135686468) has the molecular formula C13H11Cl2N3O3S and a molecular weight of 360.22 g/mol. Its IUPAC name is 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135686468
Molecular FormulaC13H11Cl2N3O3S
Molecular Weight360.22 g/mol
Exact Mass358.99
IUPAC Name3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESO=C(O)CCc1nnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O
InChIInChI=1S/C13H11Cl2N3O3S/c14-8-2-1-7(9(15)5-8)6-22-13-16-12(21)10(17-18-13)3-4-11(19)20/h1-2,5H,3-4,6H2,(H,19,20)(H,16,18,21)
InChIKeyRTPQWVIIWSEWBV-UHFFFAOYSA-N
XLogP2.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135686468) is 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is O=C(O)CCc1nnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O.
What is the InChIKey of 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is RTPQWVIIWSEWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3S/c14-8-2-1-7(9(15)5-8)6-22-13-16-12(21)10(17-18-13)3-4-11(19)20/h1-2,5H,3-4,6H2,(H,19,20)(H,16,18,21).
What are the key properties of 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 360.22 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135686468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).