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

C13H12ClN4O3S- — CID 7335471

IUPAC3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
SMILESNn1c(SCc2cccc(Cl)c2)nnc(CCC(=O)[O-])c1=O
InChIInChI=1S/C13H13ClN4O3S/c14-9-3-1-2-8(6-9)7-22-13-17-16-10(4-5-11(19)20)12(21)18(13)15/h1-3,6H,4-5,7,15H2,(H,19,20)/p-1
InChIKeyBLFVSBVVIGYIQF-UHFFFAOYSA-M
MW339.78 g/mol
LogP-0.02
Rot. Bonds6

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

3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate (PubChem CID 7335471) has the molecular formula C13H12ClN4O3S- and a molecular weight of 339.78 g/mol. Its IUPAC name is 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
PubChem CID7335471
Molecular FormulaC13H12ClN4O3S-
Molecular Weight339.78 g/mol
Exact Mass339.03
IUPAC Name3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
SMILESNn1c(SCc2cccc(Cl)c2)nnc(CCC(=O)[O-])c1=O
InChIInChI=1S/C13H13ClN4O3S/c14-9-3-1-2-8(6-9)7-22-13-17-16-10(4-5-11(19)20)12(21)18(13)15/h1-3,6H,4-5,7,15H2,(H,19,20)/p-1
InChIKeyBLFVSBVVIGYIQF-UHFFFAOYSA-M
XLogP-0.02
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate 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 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate (CID 7335471) is 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate is Nn1c(SCc2cccc(Cl)c2)nnc(CCC(=O)[O-])c1=O.
What is the InChIKey of 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
The InChIKey is BLFVSBVVIGYIQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13ClN4O3S/c14-9-3-1-2-8(6-9)7-22-13-17-16-10(4-5-11(19)20)12(21)18(13)15/h1-3,6H,4-5,7,15H2,(H,19,20)/p-1.
What are the key properties of 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate has a molecular weight of 339.78 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(3-chlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 7335471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).