methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate

C15H14N6O4S — CID 146150733

IUPACmethyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Nc2ncnn2-c2ncccn2)cc1
InChIInChI=1S/C15H14N6O4S/c1-25-13(22)12-5-3-11(4-6-12)9-26(23,24)20-15-18-10-19-21(15)14-16-7-2-8-17-14/h2-8,10H,9H2,1H3,(H,18,19,20)
InChIKeyJKCAOAJWMCGXMT-UHFFFAOYSA-N
MW374.38 g/mol
LogP0.79
Rot. Bonds6

About methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate

methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate (PubChem CID 146150733) has the molecular formula C15H14N6O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate
PubChem CID146150733
Molecular FormulaC15H14N6O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Namemethyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Nc2ncnn2-c2ncccn2)cc1
InChIInChI=1S/C15H14N6O4S/c1-25-13(22)12-5-3-11(4-6-12)9-26(23,24)20-15-18-10-19-21(15)14-16-7-2-8-17-14/h2-8,10H,9H2,1H3,(H,18,19,20)
InChIKeyJKCAOAJWMCGXMT-UHFFFAOYSA-N
XLogP0.79
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfamoylmethyl]benzoate
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methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
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methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
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methyl 4-[[(2R)-2-hydroxypropyl]sulfamoylmethyl]benzoate
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methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
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methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
CID 126506779
methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
CID 92681479
methyl 4-[(2,4-difluorophenyl)sulfamoylmethyl]benzoate
CID 92681454
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
methyl 4-[(2,5-dimethoxyphenyl)sulfamoylmethyl]benzoate
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methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate
CID 175695375

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate?
The IUPAC name of methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate (CID 146150733) is methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)Nc2ncnn2-c2ncccn2)cc1.
What is the InChIKey of methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate?
The InChIKey is JKCAOAJWMCGXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4S/c1-25-13(22)12-5-3-11(4-6-12)9-26(23,24)20-15-18-10-19-21(15)14-16-7-2-8-17-14/h2-8,10H,9H2,1H3,(H,18,19,20).
What are the key properties of methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate?
methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate has a molecular weight of 374.38 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)sulfamoylmethyl]benzoate is sourced from PubChem (CID 146150733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).