7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

C22H18N6O2S — CID 70681274

IUPAC7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H18N6O2S/c1-14-19-20(30-26-14)17(12-15-8-4-2-5-9-15)25-27(21(19)29)13-18-23-24-22(31)28(18)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,24,31)
InChIKeyKERDWBUKORLQKK-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.58
Rot. Bonds5

About 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70681274) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70681274
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H18N6O2S/c1-14-19-20(30-26-14)17(12-15-8-4-2-5-9-15)25-27(21(19)29)13-18-23-24-22(31)28(18)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,24,31)
InChIKeyKERDWBUKORLQKK-UHFFFAOYSA-N
XLogP3.58
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70681274) is 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12.
What is the InChIKey of 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is KERDWBUKORLQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-14-19-20(30-26-14)17(12-15-8-4-2-5-9-15)25-27(21(19)29)13-18-23-24-22(31)28(18)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,24,31).
What are the key properties of 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 430.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70681274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).