3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine

C23H22N2O2S — CID 118518142

IUPAC3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine
SMILESCC(C)SC#Cc1cc(OCc2ccccc2)c(OCc2ccccc2)nn1
InChIInChI=1S/C23H22N2O2S/c1-18(2)28-14-13-21-15-22(26-16-19-9-5-3-6-10-19)23(25-24-21)27-17-20-11-7-4-8-12-20/h3-12,15,18H,16-17H2,1-2H3
InChIKeyFRXUNJCIMPSNSG-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.09
Rot. Bonds7

About 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine

3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine (PubChem CID 118518142) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine.

Molecular Properties

Compound Name3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine
PubChem CID118518142
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine
SMILESCC(C)SC#Cc1cc(OCc2ccccc2)c(OCc2ccccc2)nn1
InChIInChI=1S/C23H22N2O2S/c1-18(2)28-14-13-21-15-22(26-16-19-9-5-3-6-10-19)23(25-24-21)27-17-20-11-7-4-8-12-20/h3-12,15,18H,16-17H2,1-2H3
InChIKeyFRXUNJCIMPSNSG-UHFFFAOYSA-N
XLogP5.09
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270241
6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270039
3,4-bis(phenylmethoxy)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyridazine
CID 71270488
6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270040
6-(1-phenylethyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71655673
6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270162
3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine
CID 71270335
3,4-bis(phenylmethoxy)-6-prop-1-enylpyridazine
CID 123181647
6-[(4-chlorophenyl)methyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270202
6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 123198727
6-(4-chlorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275895
6-(2-phenylethenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 89415006

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine?
The IUPAC name of 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine (CID 118518142) is 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine.
What is the SMILES notation for 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine?
The canonical SMILES for 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine is CC(C)SC#Cc1cc(OCc2ccccc2)c(OCc2ccccc2)nn1.
What is the InChIKey of 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine?
The InChIKey is FRXUNJCIMPSNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-18(2)28-14-13-21-15-22(26-16-19-9-5-3-6-10-19)23(25-24-21)27-17-20-11-7-4-8-12-20/h3-12,15,18H,16-17H2,1-2H3.
What are the key properties of 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine?
3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine has a molecular weight of 390.51 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine is sourced from PubChem (CID 118518142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).