1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide

C20H22N6O — CID 52897739

IUPAC1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C20H22N6O/c1-2-12-21-20(27)16-10-13-25(14-11-16)18-9-8-17-22-23-19(26(17)24-18)15-6-4-3-5-7-15/h2-9,16H,1,10-14H2,(H,21,27)
InChIKeyNKNLSMZBBKCWDH-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.31
Rot. Bonds5

About 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide

1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 52897739) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID52897739
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C20H22N6O/c1-2-12-21-20(27)16-10-13-25(14-11-16)18-9-8-17-22-23-19(26(17)24-18)15-6-4-3-5-7-15/h2-9,16H,1,10-14H2,(H,21,27)
InChIKeyNKNLSMZBBKCWDH-UHFFFAOYSA-N
XLogP2.31
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 50783320
N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
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
1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 52900201
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 50783145
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
N-(furan-2-ylmethyl)-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46326781
N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783079
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50783184

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide (CID 52897739) is 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide is C=CCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.
What is the InChIKey of 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is NKNLSMZBBKCWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-2-12-21-20(27)16-10-13-25(14-11-16)18-9-8-17-22-23-19(26(17)24-18)15-6-4-3-5-7-15/h2-9,16H,1,10-14H2,(H,21,27).
What are the key properties of 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide?
1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 52897739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).