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

C18H14N4O2S — CID 5292677

IUPACmethyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C18H14N4O2S/c1-24-17(23)12-8-6-11(7-9-12)10-25-18-20-16-15(21-22-18)13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,19,20,22)
InChIKeyKXWVTMMCWKUNBV-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.59
Rot. Bonds4

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

methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate (PubChem CID 5292677) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
PubChem CID5292677
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Namemethyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C18H14N4O2S/c1-24-17(23)12-8-6-11(7-9-12)10-25-18-20-16-15(21-22-18)13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,19,20,22)
InChIKeyKXWVTMMCWKUNBV-UHFFFAOYSA-N
XLogP3.59
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
CID 6408885
N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421
3-[(4-fluorophenyl)methylsulfanyl]-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
CID 6401567
1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 17308902
N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6402907
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6415776
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate (CID 5292677) is methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate is COC(=O)c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate?
The InChIKey is KXWVTMMCWKUNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-24-17(23)12-8-6-11(7-9-12)10-25-18-20-16-15(21-22-18)13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,19,20,22).
What are the key properties of methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate?
methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate has a molecular weight of 350.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 5292677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).