N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C22H22N6O2 — CID 7207659

IUPACN-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCOc1ccccc1CNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1
InChIInChI=1S/C22H22N6O2/c1-30-18-10-6-5-9-17(18)15-24-19-11-12-20-25-26-21(28(20)27-19)13-14-23-22(29)16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,23,29)(H,24,27)
InChIKeyBSZOIIXRVTZDOT-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.72
Rot. Bonds8

About N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 7207659) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID7207659
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCOc1ccccc1CNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1
InChIInChI=1S/C22H22N6O2/c1-30-18-10-6-5-9-17(18)15-24-19-11-12-20-25-26-21(28(20)27-19)13-14-23-22(29)16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,23,29)(H,24,27)
InChIKeyBSZOIIXRVTZDOT-UHFFFAOYSA-N
XLogP2.72
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(difluoromethyl)-N-(2-methoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 975142
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
2-[5,7-diethyl-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-ethyl-N-phenylacetamide
CID 127048799
2-(4-methoxyphenyl)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532425
6-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9507180
N-benzyl-1-(2-methoxybenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 2983598
N-[(2-Methoxyphenyl)methyl]-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990023
5-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57396778
N-ethyl-1-(2-methoxyphenyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71151948
N-cyclopropyl-4-[4-(2-methoxyethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
CID 90176089
N-[(2-methoxyphenyl)methyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 137650435
N-[(2-methoxyphenyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137654557

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 7207659) is N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is COc1ccccc1CNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1.
What is the InChIKey of N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is BSZOIIXRVTZDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-30-18-10-6-5-9-17(18)15-24-19-11-12-20-25-26-21(28(20)27-19)13-14-23-22(29)16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,23,29)(H,24,27).
What are the key properties of N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 402.46 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2-methoxyphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 7207659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).