4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide

C19H21N7O2S — CID 156591475

IUPAC4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide
SMILESO=C1NNC(C(=O)NCc2nnc3ccc(-c4cccs4)nn23)C2CCCCC12
InChIInChI=1S/C19H21N7O2S/c27-18-12-5-2-1-4-11(12)17(23-24-18)19(28)20-10-16-22-21-15-8-7-13(25-26(15)16)14-6-3-9-29-14/h3,6-9,11-12,17,23H,1-2,4-5,10H2,(H,20,28)(H,24,27)
InChIKeyAAXXDEPDKLCSQF-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.28
Rot. Bonds4

About 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide

4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide (PubChem CID 156591475) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide
PubChem CID156591475
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide
SMILESO=C1NNC(C(=O)NCc2nnc3ccc(-c4cccs4)nn23)C2CCCCC12
InChIInChI=1S/C19H21N7O2S/c27-18-12-5-2-1-4-11(12)17(23-24-18)19(28)20-10-16-22-21-15-8-7-13(25-26(15)16)14-6-3-9-29-14/h3,6-9,11-12,17,23H,1-2,4-5,10H2,(H,20,28)(H,24,27)
InChIKeyAAXXDEPDKLCSQF-UHFFFAOYSA-N
XLogP1.28
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide (CID 156591475) is 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide is O=C1NNC(C(=O)NCc2nnc3ccc(-c4cccs4)nn23)C2CCCCC12.
What is the InChIKey of 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide?
The InChIKey is AAXXDEPDKLCSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c27-18-12-5-2-1-4-11(12)17(23-24-18)19(28)20-10-16-22-21-15-8-7-13(25-26(15)16)14-6-3-9-29-14/h3,6-9,11-12,17,23H,1-2,4-5,10H2,(H,20,28)(H,24,27).
What are the key properties of 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide?
4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazine-1-carboxamide is sourced from PubChem (CID 156591475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).