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

C21H19ClN6O — CID 7207674

IUPACN-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2ccc(NCc3ccccc3Cl)nn12)c1ccccc1
InChIInChI=1S/C21H19ClN6O/c22-17-9-5-4-8-16(17)14-24-18-10-11-19-25-26-20(28(19)27-18)12-13-23-21(29)15-6-2-1-3-7-15/h1-11H,12-14H2,(H,23,29)(H,24,27)
InChIKeyHKWZHEHGHRPLMO-UHFFFAOYSA-N
MW406.88 g/mol
LogP3.36
Rot. Bonds7

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

N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 7207674) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID7207674
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC NameN-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2ccc(NCc3ccccc3Cl)nn12)c1ccccc1
InChIInChI=1S/C21H19ClN6O/c22-17-9-5-4-8-16(17)14-24-18-10-11-19-25-26-20(28(19)27-18)12-13-23-21(29)15-6-2-1-3-7-15/h1-11H,12-14H2,(H,23,29)(H,24,27)
InChIKeyHKWZHEHGHRPLMO-UHFFFAOYSA-N
XLogP3.36
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-N-ethyl-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153309
4-chloro-N-[3-(6-methyl[1,2,4]triazolo[3,4-a]phthalazin-3-yl)phenyl]benzamide
CID 1990591
1-(2-chlorophenyl)-4-methyl-N-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145959853
1-(2-chlorophenyl)-4-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 145972229
N-[2-(4-Chlorophenyl)ethyl]-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 16012484
N-[(2-Chlorophenyl)methyl]-4-({[1,2,3,4]tetrazolo[1,5-A]quinoxalin-4-YL}amino)benzamide
CID 15990199
3-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054453
3-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide
CID 25057809
5-[[6-(2-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57393291
5-[[6-(3-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57396777
1-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 71153218
US11028090, Example 12
CID 142406415

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 7207674) is N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(NCCc1nnc2ccc(NCc3ccccc3Cl)nn12)c1ccccc1.
What is the InChIKey of N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is HKWZHEHGHRPLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c22-17-9-5-4-8-16(17)14-24-18-10-11-19-25-26-20(28(19)27-18)12-13-23-21(29)15-6-2-1-3-7-15/h1-11H,12-14H2,(H,23,29)(H,24,27).
What are the key properties of N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 406.88 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 7207674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).