methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate

C15H14N6O4S — CID 135870189

IUPACmethyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c(C)nn12
InChIInChI=1S/C15H14N6O4S/c1-8-12(23)17-14-18-19-15(21(14)20-8)26-7-11(22)16-10-6-4-3-5-9(10)13(24)25-2/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,23)
InChIKeyJISNMFXEJYSALV-UHFFFAOYSA-N
MW374.38 g/mol
LogP0.64
Rot. Bonds5

About methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135870189) has the molecular formula C15H14N6O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135870189
Molecular FormulaC15H14N6O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Namemethyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c(C)nn12
InChIInChI=1S/C15H14N6O4S/c1-8-12(23)17-14-18-19-15(21(14)20-8)26-7-11(22)16-10-6-4-3-5-9(10)13(24)25-2/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,23)
InChIKeyJISNMFXEJYSALV-UHFFFAOYSA-N
XLogP0.64
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetamide
CID 135870190
N-(2-methylphenyl)-2-[[6-(4-methylphenyl)-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]acetamide
CID 135680500
methyl 2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7815738
2-[[6-[(4-methoxyphenyl)methyl]-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 135884032
methyl 2-[[2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17137075
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135731968
methyl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7731009
methyl 2-[[2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7955172
methyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1149297
2-[(6-tert-butyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 135906712
methyl 2-[[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40583408

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 135870189) is methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c(C)nn12.
What is the InChIKey of methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JISNMFXEJYSALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4S/c1-8-12(23)17-14-18-19-15(21(14)20-8)26-7-11(22)16-10-6-4-3-5-9(10)13(24)25-2/h3-6H,7H2,1-2H3,(H,16,22)(H,17,18,23).
What are the key properties of methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 374.38 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135870189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).