methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate

C24H19N3O2S — CID 6408885

IUPACmethyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H19N3O2S/c1-29-23(28)20-14-12-17(13-15-20)16-30-24-25-21(18-8-4-2-5-9-18)22(26-27-24)19-10-6-3-7-11-19/h2-15H,16H2,1H3
InChIKeyFOYIKFJKKVJKKS-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.28
Rot. Bonds6

About methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate

methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate (PubChem CID 6408885) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
PubChem CID6408885
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Namemethyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H19N3O2S/c1-29-23(28)20-14-12-17(13-15-20)16-30-24-25-21(18-8-4-2-5-9-18)22(26-27-24)19-10-6-3-7-11-19/h2-15H,16H2,1H3
InChIKeyFOYIKFJKKVJKKS-UHFFFAOYSA-N
XLogP5.28
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5,6-diphenyl-1,2,4-triazine
CID 6406872
methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 5292677
methyl 2-benzylsulfanylpyrimidine-5-carboxylate
CID 57450173
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6411600
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate
CID 18267471
methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
CID 4543518
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
CID 67146155
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 3147368
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate (CID 6408885) is methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate?
The InChIKey is FOYIKFJKKVJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-29-23(28)20-14-12-17(13-15-20)16-30-24-25-21(18-8-4-2-5-9-18)22(26-27-24)19-10-6-3-7-11-19/h2-15H,16H2,1H3.
What are the key properties of methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate has a molecular weight of 413.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 6408885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).