2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate

C29H24Cl2N4O3 — CID 59716777

IUPAC2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate
SMILESCC(C)COC(=O)c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1
InChIInChI=1S/C29H24Cl2N4O3/c1-18(2)17-38-28(36)22-5-3-19(4-6-22)16-34-29(37)35-27(33-34)26(21-9-13-24(31)14-10-21)25(15-32-35)20-7-11-23(30)12-8-20/h3-15,18H,16-17H2,1-2H3
InChIKeyKIDISWMITNTZLQ-UHFFFAOYSA-N
MW547.44 g/mol
LogP6.39
Rot. Bonds7

About 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate

2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate (PubChem CID 59716777) has the molecular formula C29H24Cl2N4O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate
PubChem CID59716777
Molecular FormulaC29H24Cl2N4O3
Molecular Weight547.44 g/mol
Exact Mass546.12
IUPAC Name2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate
SMILESCC(C)COC(=O)c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1
InChIInChI=1S/C29H24Cl2N4O3/c1-18(2)17-38-28(36)22-5-3-19(4-6-22)16-34-29(37)35-27(33-34)26(21-9-13-24(31)14-10-21)25(15-32-35)20-7-11-23(30)12-8-20/h3-15,18H,16-17H2,1-2H3
InChIKeyKIDISWMITNTZLQ-UHFFFAOYSA-N
XLogP6.39
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.44
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate?
The IUPAC name of 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate (CID 59716777) is 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate is CC(C)COC(=O)c1ccc(Cn2nc3c(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1.
What is the InChIKey of 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate?
The InChIKey is KIDISWMITNTZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3/c1-18(2)17-38-28(36)22-5-3-19(4-6-22)16-34-29(37)35-27(33-34)26(21-9-13-24(31)14-10-21)25(15-32-35)20-7-11-23(30)12-8-20/h3-15,18H,16-17H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate?
2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate has a molecular weight of 547.44 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[7,8-bis(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzoate is sourced from PubChem (CID 59716777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).