2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one

C19H18N2O2S — CID 851026

IUPAC2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
SMILESCOc1cnn(Cc2ccccc2)c(=O)c1SCc1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-23-17-12-20-21(13-15-8-4-2-5-9-15)19(22)18(17)24-14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
InChIKeyOLBUIFWBHGSDTN-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.59
Rot. Bonds6

About 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one

2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one (PubChem CID 851026) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
PubChem CID851026
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
SMILESCOc1cnn(Cc2ccccc2)c(=O)c1SCc1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-23-17-12-20-21(13-15-8-4-2-5-9-15)19(22)18(17)24-14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3
InChIKeyOLBUIFWBHGSDTN-UHFFFAOYSA-N
XLogP3.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one?
The IUPAC name of 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one (CID 851026) is 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one?
The canonical SMILES for 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one is COc1cnn(Cc2ccccc2)c(=O)c1SCc1ccccc1.
What is the InChIKey of 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one?
The InChIKey is OLBUIFWBHGSDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-23-17-12-20-21(13-15-8-4-2-5-9-15)19(22)18(17)24-14-16-10-6-3-7-11-16/h2-12H,13-14H2,1H3.
What are the key properties of 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one?
2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one has a molecular weight of 338.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one is sourced from PubChem (CID 851026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).