6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C18H22N6 — CID 20880723

IUPAC6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(N2CCN(c3ccc4nnc(C)n4n3)CC2)c(C)c1
InChIInChI=1S/C18H22N6/c1-13-4-5-16(14(2)12-13)22-8-10-23(11-9-22)18-7-6-17-20-19-15(3)24(17)21-18/h4-7,12H,8-11H2,1-3H3
InChIKeyKXMRZMHGBUPGNT-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.38
Rot. Bonds2

About 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 20880723) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID20880723
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(N2CCN(c3ccc4nnc(C)n4n3)CC2)c(C)c1
InChIInChI=1S/C18H22N6/c1-13-4-5-16(14(2)12-13)22-8-10-23(11-9-22)18-7-6-17-20-19-15(3)24(17)21-18/h4-7,12H,8-11H2,1-3H3
InChIKeyKXMRZMHGBUPGNT-UHFFFAOYSA-N
XLogP2.38
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 20880723) is 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(N2CCN(c3ccc4nnc(C)n4n3)CC2)c(C)c1.
What is the InChIKey of 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KXMRZMHGBUPGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-13-4-5-16(14(2)12-13)22-8-10-23(11-9-22)18-7-6-17-20-19-15(3)24(17)21-18/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 322.42 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 20880723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).