methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate

C15H18N4O6S — CID 146572215

IUPACmethyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate
SMILESCCCOc1nn(C(=O)NS(=O)c2ccccc2C(=O)OC)c(=O)n1C
InChIInChI=1S/C15H18N4O6S/c1-4-9-25-14-16-19(15(22)18(14)2)13(21)17-26(23)11-8-6-5-7-10(11)12(20)24-3/h5-8H,4,9H2,1-3H3,(H,17,21)
InChIKeyJJQRTDKDXAGIBG-UHFFFAOYSA-N
MW382.40 g/mol
LogP0.44
Rot. Bonds6

About methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate

methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate (PubChem CID 146572215) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate
PubChem CID146572215
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Namemethyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate
SMILESCCCOc1nn(C(=O)NS(=O)c2ccccc2C(=O)OC)c(=O)n1C
InChIInChI=1S/C15H18N4O6S/c1-4-9-25-14-16-19(15(22)18(14)2)13(21)17-26(23)11-8-6-5-7-10(11)12(20)24-3/h5-8H,4,9H2,1-3H3,(H,17,21)
InChIKeyJJQRTDKDXAGIBG-UHFFFAOYSA-N
XLogP0.44
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate with MolForge

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Related Compounds

sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 173004237
CID 70172870
CID 70172870
sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid
CID 158308999
methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 19739623
methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 141457472
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
methyl 2-[[(3-ethoxy-4-methyl-5-sulfanylidene-1,2,4-triazole-1-carbonyl)amino]methyl]-3-fluorobenzoate
CID 59090049
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate
CID 56576231
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate?
The IUPAC name of methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate (CID 146572215) is methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate.
What is the SMILES notation for methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate?
The canonical SMILES for methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate is CCCOc1nn(C(=O)NS(=O)c2ccccc2C(=O)OC)c(=O)n1C.
What is the InChIKey of methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate?
The InChIKey is JJQRTDKDXAGIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-4-9-25-14-16-19(15(22)18(14)2)13(21)17-26(23)11-8-6-5-7-10(11)12(20)24-3/h5-8H,4,9H2,1-3H3,(H,17,21).
What are the key properties of methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate?
methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate has a molecular weight of 382.40 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate is sourced from PubChem (CID 146572215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).