7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C20H18N4O3S — CID 50804885

IUPAC7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1cccc(CSc2nnc3c(=O)n(-c4ccccc4OC)ccn23)c1
InChIInChI=1S/C20H18N4O3S/c1-26-15-7-5-6-14(12-15)13-28-20-22-21-18-19(25)23(10-11-24(18)20)16-8-3-4-9-17(16)27-2/h3-12H,13H2,1-2H3
InChIKeyJWICULOIZUMACP-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.19
Rot. Bonds6

About 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804885) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804885
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1cccc(CSc2nnc3c(=O)n(-c4ccccc4OC)ccn23)c1
InChIInChI=1S/C20H18N4O3S/c1-26-15-7-5-6-14(12-15)13-28-20-22-21-18-19(25)23(10-11-24(18)20)16-8-3-4-9-17(16)27-2/h3-12H,13H2,1-2H3
InChIKeyJWICULOIZUMACP-UHFFFAOYSA-N
XLogP3.19
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804885) is 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1cccc(CSc2nnc3c(=O)n(-c4ccccc4OC)ccn23)c1.
What is the InChIKey of 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is JWICULOIZUMACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-26-15-7-5-6-14(12-15)13-28-20-22-21-18-19(25)23(10-11-24(18)20)16-8-3-4-9-17(16)27-2/h3-12H,13H2,1-2H3.
What are the key properties of 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 394.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).