1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide

C20H23ClN6O2 — CID 50783316

IUPAC1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1
InChIInChI=1S/C20H23ClN6O2/c1-29-13-10-22-20(28)14-8-11-26(12-9-14)18-7-6-17-23-24-19(27(17)25-18)15-4-2-3-5-16(15)21/h2-7,14H,8-13H2,1H3,(H,22,28)
InChIKeyZGJKTSPXCNHNKN-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.42
Rot. Bonds6

About 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide

1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 50783316) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID50783316
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1
InChIInChI=1S/C20H23ClN6O2/c1-29-13-10-22-20(28)14-8-11-26(12-9-14)18-7-6-17-23-24-19(27(17)25-18)15-4-2-3-5-16(15)21/h2-7,14H,8-13H2,1H3,(H,22,28)
InChIKeyZGJKTSPXCNHNKN-UHFFFAOYSA-N
XLogP2.42
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
CID 50783402
N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783079
1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-cyclohexylpiperidine-4-carboxamide
CID 53038515
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 53038507
N-[2-(diethylamino)ethyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 50783320
methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 47072276
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50783184
N-[(4-fluorophenyl)methyl]-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783343
1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide
CID 52897739
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 92889443
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide (CID 50783316) is 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide is COCCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4Cl)n3n2)CC1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is ZGJKTSPXCNHNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-29-13-10-22-20(28)14-8-11-26(12-9-14)18-7-6-17-23-24-19(27(17)25-18)15-4-2-3-5-16(15)21/h2-7,14H,8-13H2,1H3,(H,22,28).
What are the key properties of 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide?
1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 414.90 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 50783316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).