6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one

C20H22BrN5O2 — CID 170368535

IUPAC6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one
SMILESCC(C)c1nn(CC(=O)CC2CCc3nncn3C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C20H22BrN5O2/c1-12(2)19-17-8-14(21)4-5-16(17)20(28)26(24-19)10-15(27)7-13-3-6-18-23-22-11-25(18)9-13/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3
InChIKeySLNBMYJKYGNMFQ-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.10
Rot. Bonds5

About 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one

6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one (PubChem CID 170368535) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one
PubChem CID170368535
Molecular FormulaC20H22BrN5O2
Molecular Weight444.33 g/mol
Exact Mass443.10
IUPAC Name6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one
SMILESCC(C)c1nn(CC(=O)CC2CCc3nncn3C2)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C20H22BrN5O2/c1-12(2)19-17-8-14(21)4-5-16(17)20(28)26(24-19)10-15(27)7-13-3-6-18-23-22-11-25(18)9-13/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3
InChIKeySLNBMYJKYGNMFQ-UHFFFAOYSA-N
XLogP3.10
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one?
The IUPAC name of 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one (CID 170368535) is 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one?
The canonical SMILES for 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one is CC(C)c1nn(CC(=O)CC2CCc3nncn3C2)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one?
The InChIKey is SLNBMYJKYGNMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c1-12(2)19-17-8-14(21)4-5-16(17)20(28)26(24-19)10-15(27)7-13-3-6-18-23-22-11-25(18)9-13/h4-5,8,11-13H,3,6-7,9-10H2,1-2H3.
What are the key properties of 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one?
6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one has a molecular weight of 444.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 170368535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).