3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

C34H30ClN13O — CID 123323441

IUPAC3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCNc1cc(-c2cnn(C)c2Oc2ccccc2)nn2c(Cc3ccc(Cc4nn(C)cc4-c4cc(Cl)c5nnc(C)n5n4)cc3)nnc12
InChIInChI=1S/C34H30ClN13O/c1-20-38-40-32-26(35)16-28(43-47(20)32)25-19-45(3)42-27(25)14-21-10-12-22(13-11-21)15-31-39-41-33-30(36-2)17-29(44-48(31)33)24-18-37-46(4)34(24)49-23-8-6-5-7-9-23/h5-13,16-19,36H,14-15H2,1-4H3
InChIKeyJHRVESPLACGTGS-UHFFFAOYSA-N
MW672.16 g/mol
LogP5.34
Rot. Bonds9

About 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine

3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (PubChem CID 123323441) has the molecular formula C34H30ClN13O and a molecular weight of 672.16 g/mol. Its IUPAC name is 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
PubChem CID123323441
Molecular FormulaC34H30ClN13O
Molecular Weight672.16 g/mol
Exact Mass671.24
IUPAC Name3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
SMILESCNc1cc(-c2cnn(C)c2Oc2ccccc2)nn2c(Cc3ccc(Cc4nn(C)cc4-c4cc(Cl)c5nnc(C)n5n4)cc3)nnc12
InChIInChI=1S/C34H30ClN13O/c1-20-38-40-32-26(35)16-28(43-47(20)32)25-19-45(3)42-27(25)14-21-10-12-22(13-11-21)15-31-39-41-33-30(36-2)17-29(44-48(31)33)24-18-37-46(4)34(24)49-23-8-6-5-7-9-23/h5-13,16-19,36H,14-15H2,1-4H3
InChIKeyJHRVESPLACGTGS-UHFFFAOYSA-N
XLogP5.34
TPSA143.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The IUPAC name of 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine (CID 123323441) is 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine.
What is the SMILES notation for 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The canonical SMILES for 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is CNc1cc(-c2cnn(C)c2Oc2ccccc2)nn2c(Cc3ccc(Cc4nn(C)cc4-c4cc(Cl)c5nnc(C)n5n4)cc3)nnc12.
What is the InChIKey of 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
The InChIKey is JHRVESPLACGTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN13O/c1-20-38-40-32-26(35)16-28(43-47(20)32)25-19-45(3)42-27(25)14-21-10-12-22(13-11-21)15-31-39-41-33-30(36-2)17-29(44-48(31)33)24-18-37-46(4)34(24)49-23-8-6-5-7-9-23/h5-13,16-19,36H,14-15H2,1-4H3.
What are the key properties of 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine?
3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine has a molecular weight of 672.16 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(8-chloro-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1-methylpyrazol-3-yl]methyl]phenyl]methyl]-N-methyl-6-(1-methyl-5-phenoxypyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine is sourced from PubChem (CID 123323441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).