3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine

C23H23ClN6O — CID 89479541

IUPAC3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCN1CCN(Cc2ccc(Oc3ccc4nnc(Cl)n4n3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C23H23ClN6O/c1-28-11-13-29(14-12-28)16-17-7-8-20(19(15-17)18-5-3-2-4-6-18)31-22-10-9-21-25-26-23(24)30(21)27-22/h2-10,15H,11-14,16H2,1H3
InChIKeyMPRUTFMIMWFOBG-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.98
Rot. Bonds5

About 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine

3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 89479541) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID89479541
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCN1CCN(Cc2ccc(Oc3ccc4nnc(Cl)n4n3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C23H23ClN6O/c1-28-11-13-29(14-12-28)16-17-7-8-20(19(15-17)18-5-3-2-4-6-18)31-22-10-9-21-25-26-23(24)30(21)27-22/h2-10,15H,11-14,16H2,1H3
InChIKeyMPRUTFMIMWFOBG-UHFFFAOYSA-N
XLogP3.98
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine (CID 89479541) is 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine is CN1CCN(Cc2ccc(Oc3ccc4nnc(Cl)n4n3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MPRUTFMIMWFOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-28-11-13-29(14-12-28)16-17-7-8-20(19(15-17)18-5-3-2-4-6-18)31-22-10-9-21-25-26-23(24)30(21)27-22/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine?
3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 434.93 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-[(4-methylpiperazin-1-yl)methyl]-2-phenylphenoxy]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 89479541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).