6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C21H20ClN7 — CID 133465557

IUPAC6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc(CN2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)nc1
InChIInChI=1S/C21H20ClN7/c22-17-6-7-18(23-14-17)15-27-10-12-28(13-11-27)20-9-8-19-24-25-21(29(19)26-20)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyJYBRKEPNWKUZCJ-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.16
Rot. Bonds4

About 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133465557) has the molecular formula C21H20ClN7 and a molecular weight of 405.89 g/mol. Its IUPAC name is 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133465557
Molecular FormulaC21H20ClN7
Molecular Weight405.89 g/mol
Exact Mass405.15
IUPAC Name6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc(CN2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)nc1
InChIInChI=1S/C21H20ClN7/c22-17-6-7-18(23-14-17)15-27-10-12-28(13-11-27)20-9-8-19-24-25-21(29(19)26-20)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyJYBRKEPNWKUZCJ-UHFFFAOYSA-N
XLogP3.16
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133465575
3-(2-fluorophenyl)-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133330921
1-[(5-chloro-2-pyridinyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine
CID 75498823
1-[(5-chloro-2-pyridinyl)methyl]-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133465658
3-methyl-2-phenyl-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine
CID 67983035
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
2-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-methylquinoxaline
CID 133465607
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 50783145
6-(4-ethylpiperazin-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 122175947
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]methanol
CID 47060288
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 94546899
6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133322991

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 133465557) is 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is Clc1ccc(CN2CCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)nc1.
What is the InChIKey of 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JYBRKEPNWKUZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7/c22-17-6-7-18(23-14-17)15-27-10-12-28(13-11-27)20-9-8-19-24-25-21(29(19)26-20)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2.
What are the key properties of 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 405.89 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(5-chloro-2-pyridinyl)methyl]piperazin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133465557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).