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

C14H14N3O3S- — CID 135686474

IUPAC3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESCc1ccccc1CSc1nnc(CCC(=O)[O-])c(=O)[nH]1
InChIInChI=1S/C14H15N3O3S/c1-9-4-2-3-5-10(9)8-21-14-15-13(20)11(16-17-14)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20)/p-1
InChIKeyFGOKBLSMYJYHMF-UHFFFAOYSA-M
MW304.35 g/mol
LogP0.45
Rot. Bonds6

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

3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135686474) has the molecular formula C14H14N3O3S- and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135686474
Molecular FormulaC14H14N3O3S-
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESCc1ccccc1CSc1nnc(CCC(=O)[O-])c(=O)[nH]1
InChIInChI=1S/C14H15N3O3S/c1-9-4-2-3-5-10(9)8-21-14-15-13(20)11(16-17-14)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20)/p-1
InChIKeyFGOKBLSMYJYHMF-UHFFFAOYSA-M
XLogP0.45
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-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-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135686474) is 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is Cc1ccccc1CSc1nnc(CCC(=O)[O-])c(=O)[nH]1.
What is the InChIKey of 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The InChIKey is FGOKBLSMYJYHMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15N3O3S/c1-9-4-2-3-5-10(9)8-21-14-15-13(20)11(16-17-14)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20)/p-1.
What are the key properties of 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 304.35 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 135686474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).