3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one

C20H19N3O4S — CID 135519920

IUPAC3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(C(=O)C(Sc2nnc(C)c(=O)[nH]2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H19N3O4S/c1-12-19(25)21-20(23-22-12)28-18(14-6-10-16(27-3)11-7-14)17(24)13-4-8-15(26-2)9-5-13/h4-11,18H,1-3H3,(H,21,23,25)
InChIKeyOPGXGCXGAUCDNN-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.21
Rot. Bonds7

About 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one

3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135519920) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135519920
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(C(=O)C(Sc2nnc(C)c(=O)[nH]2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H19N3O4S/c1-12-19(25)21-20(23-22-12)28-18(14-6-10-16(27-3)11-7-14)17(24)13-4-8-15(26-2)9-5-13/h4-11,18H,1-3H3,(H,21,23,25)
InChIKeyOPGXGCXGAUCDNN-UHFFFAOYSA-N
XLogP3.21
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one (CID 135519920) is 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one is COc1ccc(C(=O)C(Sc2nnc(C)c(=O)[nH]2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is OPGXGCXGAUCDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-19(25)21-20(23-22-12)28-18(14-6-10-16(27-3)11-7-14)17(24)13-4-8-15(26-2)9-5-13/h4-11,18H,1-3H3,(H,21,23,25).
What are the key properties of 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 397.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135519920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).