[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone

C28H31N7O — CID 50783216

IUPAC[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6ccccc6)CC5)CC4)nn23)c1
InChIInChI=1S/C28H31N7O/c1-21-6-5-7-23(20-21)27-30-29-25-10-11-26(31-35(25)27)33-14-12-22(13-15-33)28(36)34-18-16-32(17-19-34)24-8-3-2-4-9-24/h2-11,20,22H,12-19H2,1H3
InChIKeyXYNNEPUMEBESSB-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.66
Rot. Bonds4

About [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 50783216) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID50783216
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6ccccc6)CC5)CC4)nn23)c1
InChIInChI=1S/C28H31N7O/c1-21-6-5-7-23(20-21)27-30-29-25-10-11-26(31-35(25)27)33-14-12-22(13-15-33)28(36)34-18-16-32(17-19-34)24-8-3-2-4-9-24/h2-11,20,22H,12-19H2,1H3
InChIKeyXYNNEPUMEBESSB-UHFFFAOYSA-N
XLogP3.66
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 46326774
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
[4-(3-methylphenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]methanone
CID 71794792
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 50783327
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46326690
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
3-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 60520649
[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53166928
[4-(3-methylphenyl)piperazin-1-yl]-[4-(morpholine-4-carbonyl)cyclohexyl]methanone
CID 109146784

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 50783216) is [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6ccccc6)CC5)CC4)nn23)c1.
What is the InChIKey of [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is XYNNEPUMEBESSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-21-6-5-7-23(20-21)27-30-29-25-10-11-26(31-35(25)27)33-14-12-22(13-15-33)28(36)34-18-16-32(17-19-34)24-8-3-2-4-9-24/h2-11,20,22H,12-19H2,1H3.
What are the key properties of [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 481.60 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 50783216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).