3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

C17H15N7O4S — CID 70685460

IUPAC3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1
InChIInChI=1S/C17H15N7O4S/c1-9-14-15(28-22-9)12(7-10-3-5-11(6-4-10)24(26)27)21-23(16(14)25)8-13-19-20-17(18-2)29-13/h3-6H,7-8H2,1-2H3,(H,18,20)
InChIKeyQUAKYPDJWYQIGT-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.13
Rot. Bonds6

About 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one

3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70685460) has the molecular formula C17H15N7O4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70685460
Molecular FormulaC17H15N7O4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1
InChIInChI=1S/C17H15N7O4S/c1-9-14-15(28-22-9)12(7-10-3-5-11(6-4-10)24(26)27)21-23(16(14)25)8-13-19-20-17(18-2)29-13/h3-6H,7-8H2,1-2H3,(H,18,20)
InChIKeyQUAKYPDJWYQIGT-UHFFFAOYSA-N
XLogP2.13
TPSA141.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70685460) is 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is CNc1nnc(Cn2nc(Cc3ccc([N+](=O)[O-])cc3)c3onc(C)c3c2=O)s1.
What is the InChIKey of 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is QUAKYPDJWYQIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O4S/c1-9-14-15(28-22-9)12(7-10-3-5-11(6-4-10)24(26)27)21-23(16(14)25)8-13-19-20-17(18-2)29-13/h3-6H,7-8H2,1-2H3,(H,18,20).
What are the key properties of 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one?
3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 413.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-nitrophenyl)methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70685460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).