3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

C19H17N7O3S — CID 20957454

IUPAC3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn12)Nc1nccs1
InChIInChI=1S/C19H17N7O3S/c27-18(22-19-20-7-8-30-19)6-5-17-24-23-16-4-3-15(25-26(16)17)21-10-12-1-2-13-14(9-12)29-11-28-13/h1-4,7-9H,5-6,10-11H2,(H,21,25)(H,20,22,27)
InChIKeyNAJYHWNQCONPDV-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.49
Rot. Bonds7

About 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 20957454) has the molecular formula C19H17N7O3S and a molecular weight of 423.46 g/mol. Its IUPAC name is 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID20957454
Molecular FormulaC19H17N7O3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn12)Nc1nccs1
InChIInChI=1S/C19H17N7O3S/c27-18(22-19-20-7-8-30-19)6-5-17-24-23-16-4-3-15(25-26(16)17)21-10-12-1-2-13-14(9-12)29-11-28-13/h1-4,7-9H,5-6,10-11H2,(H,21,25)(H,20,22,27)
InChIKeyNAJYHWNQCONPDV-UHFFFAOYSA-N
XLogP2.49
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 20957424
3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide
CID 20957407
N-(1,3-benzodioxol-5-yl)-3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20957288
N-[2-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
CID 43957952
2-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 43971547
N-(1,3-benzodioxol-5-yl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23818664
3-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 126470014
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine
CID 126471750
(3R)-1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(1,3-thiazol-2-yl)piperidine-1,3-dicarboxamide
CID 51961786
3-[6-[(4-fluorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(6-methyl-2-pyridinyl)propanamide
CID 20957283
3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 20903629
3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
CID 20957347

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 20957454) is 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCc1nnc2ccc(NCc3ccc4c(c3)OCO4)nn12)Nc1nccs1.
What is the InChIKey of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is NAJYHWNQCONPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3S/c27-18(22-19-20-7-8-30-19)6-5-17-24-23-16-4-3-15(25-26(16)17)21-10-12-1-2-13-14(9-12)29-11-28-13/h1-4,7-9H,5-6,10-11H2,(H,21,25)(H,20,22,27).
What are the key properties of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 423.46 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 20957454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).