methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate

C19H16N4O2S — CID 5292655

IUPACmethyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C19H16N4O2S/c1-23-15-6-4-3-5-14(15)16-17(23)20-19(22-21-16)26-11-12-7-9-13(10-8-12)18(24)25-2/h3-10H,11H2,1-2H3
InChIKeyBVNXGOAXQYBMHL-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.60
Rot. Bonds4

About methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate

methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate (PubChem CID 5292655) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate
PubChem CID5292655
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Namemethyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C19H16N4O2S/c1-23-15-6-4-3-5-14(15)16-17(23)20-19(22-21-16)26-11-12-7-9-13(10-8-12)18(24)25-2/h3-10H,11H2,1-2H3
InChIKeyBVNXGOAXQYBMHL-UHFFFAOYSA-N
XLogP3.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

TLR7/8 agonist 6
CID 130289687
methyl 4-[[4-[3-(1H-imidazol-5-yl)propyl]-5-(1H-indol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 142471945
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoic acid
CID 6409200
4-[2-(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-ethylsulfamoyl]-benzoic acid methyl ester
CID 644970
2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone
CID 2894525
2-[[2-[(5-Propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 5294012
ethyl 4-({[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 5294356
(9H-1,3,4,9-Tetraaza-fluoren-2-ylsulfanyl)-acetic acid benzyl ester
CID 5767399
Methyl 4-[(2-{[(3-methylphenyl)methyl]sulfanyl}-3H-imidazo[4,5-C]pyridin-3-YL)methyl]benzoate
CID 16011264
3-[2-(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetylamino]-benzoic acid
CID 24000844
(1,3-Dioxoisoindol-2-yl)methyl 2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 2893606
methyl 4-({5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}methyl)benzoate
CID 5292677

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate (CID 5292655) is methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc3c4ccccc4n(C)c3n2)cc1.
What is the InChIKey of methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is BVNXGOAXQYBMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-23-15-6-4-3-5-14(15)16-17(23)20-19(22-21-16)26-11-12-7-9-13(10-8-12)18(24)25-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 364.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 5292655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).