3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C24H24N6O — CID 20956927

IUPAC3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCc2ccccc2C1
InChIInChI=1S/C24H24N6O/c31-24(29-15-14-19-8-4-5-9-20(19)17-29)13-12-23-27-26-22-11-10-21(28-30(22)23)25-16-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,25,28)
InChIKeyHTCAWDNGRABLGW-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.25
Rot. Bonds6

About 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 20956927) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID20956927
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCc2ccccc2C1
InChIInChI=1S/C24H24N6O/c31-24(29-15-14-19-8-4-5-9-20(19)17-29)13-12-23-27-26-22-11-10-21(28-30(22)23)25-16-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,25,28)
InChIKeyHTCAWDNGRABLGW-UHFFFAOYSA-N
XLogP3.25
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 20956890
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 20956954
3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 20957289
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
CID 20957347
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
CID 110385647
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 42741882
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methylphenyl)propanamide
CID 20881402
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 126457851
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 20956927) is 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCc2ccccc2C1.
What is the InChIKey of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is HTCAWDNGRABLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c31-24(29-15-14-19-8-4-5-9-20(19)17-29)13-12-23-27-26-22-11-10-21(28-30(22)23)25-16-18-6-2-1-3-7-18/h1-11H,12-17H2,(H,25,28).
What are the key properties of 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 412.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 20956927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).