methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate

C15H16N4O3S — CID 6404280

IUPACmethyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(C)c(C)n2)cc1
InChIInChI=1S/C15H16N4O3S/c1-9-10(2)18-19-15(16-9)23-8-13(20)17-12-6-4-11(5-7-12)14(21)22-3/h4-7H,8H2,1-3H3,(H,17,20)
InChIKeyNZLPQJADHLGLQX-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.01
Rot. Bonds5

About methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 6404280) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID6404280
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Namemethyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(C)c(C)n2)cc1
InChIInChI=1S/C15H16N4O3S/c1-9-10(2)18-19-15(16-9)23-8-13(20)17-12-6-4-11(5-7-12)14(21)22-3/h4-7H,8H2,1-3H3,(H,17,20)
InChIKeyNZLPQJADHLGLQX-UHFFFAOYSA-N
XLogP2.01
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6411180
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961
N-[4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 6404281
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
methyl 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 1087819
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
N-(5-chloro-2-methoxyphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6401524
methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
CID 705274

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 6404280) is methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(C)c(C)n2)cc1.
What is the InChIKey of methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is NZLPQJADHLGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-9-10(2)18-19-15(16-9)23-8-13(20)17-12-6-4-11(5-7-12)14(21)22-3/h4-7H,8H2,1-3H3,(H,17,20).
What are the key properties of methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 332.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 6404280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).