methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate

C15H16N4O4S — CID 136687593

IUPACmethyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C15H16N4O4S/c1-8-12(20)17-15(19-18-8)24-9(2)13(21)16-11-7-5-4-6-10(11)14(22)23-3/h4-7,9H,1-3H3,(H,16,21)(H,17,19,20)
InChIKeyXYPPCTBPJFBDLO-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.38
Rot. Bonds5

About methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate

methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 136687593) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
PubChem CID136687593
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Namemethyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C15H16N4O4S/c1-8-12(20)17-15(19-18-8)24-9(2)13(21)16-11-7-5-4-6-10(11)14(22)23-3/h4-7,9H,1-3H3,(H,16,21)(H,17,19,20)
InChIKeyXYPPCTBPJFBDLO-UHFFFAOYSA-N
XLogP1.38
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581
methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 110379512
methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684826
N-(2,5-dimethoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687658
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552557
(2R)-N-(4-ethylphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552583
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619
ethyl 4-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687644
methyl 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135760934
N-(3-bromophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687558
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 136687641
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 136687567

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate (CID 136687593) is methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1nnc(C)c(=O)[nH]1.
What is the InChIKey of methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is XYPPCTBPJFBDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-8-12(20)17-15(19-18-8)24-9(2)13(21)16-11-7-5-4-6-10(11)14(22)23-3/h4-7,9H,1-3H3,(H,16,21)(H,17,19,20).
What are the key properties of methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate?
methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 348.38 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 136687593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).