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

C22H17N7O4S — CID 70687604

IUPAC3-methyl-7-[(4-nitrophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H17N7O4S/c1-13-19-20(33-26-13)17(11-14-7-9-16(10-8-14)29(31)32)25-27(21(19)30)12-18-23-24-22(34)28(18)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,24,34)
InChIKeyHXJASLNMNAXSTJ-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.48
Rot. Bonds6

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

3-methyl-7-[(4-nitrophenyl)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 70687604) has the molecular formula C22H17N7O4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 3-methyl-7-[(4-nitrophenyl)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 Name3-methyl-7-[(4-nitrophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70687604
Molecular FormulaC22H17N7O4S
Molecular Weight475.49 g/mol
Exact Mass475.11
IUPAC Name3-methyl-7-[(4-nitrophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12
InChIInChI=1S/C22H17N7O4S/c1-13-19-20(33-26-13)17(11-14-7-9-16(10-8-14)29(31)32)25-27(21(19)30)12-18-23-24-22(34)28(18)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,24,34)
InChIKeyHXJASLNMNAXSTJ-UHFFFAOYSA-N
XLogP3.48
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-nitrophenyl)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 3-methyl-7-[(4-nitrophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70687604) is 3-methyl-7-[(4-nitrophenyl)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 3-methyl-7-[(4-nitrophenyl)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 3-methyl-7-[(4-nitrophenyl)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(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-methyl-7-[(4-nitrophenyl)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 HXJASLNMNAXSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O4S/c1-13-19-20(33-26-13)17(11-14-7-9-16(10-8-14)29(31)32)25-27(21(19)30)12-18-23-24-22(34)28(18)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,24,34).
What are the key properties of 3-methyl-7-[(4-nitrophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
3-methyl-7-[(4-nitrophenyl)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 475.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-nitrophenyl)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 70687604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).