5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one

C15H10ClN5O — CID 71623595

IUPAC5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(Cl)nn34)cccc12
InChIInChI=1S/C15H10ClN5O/c16-12-4-5-13-18-19-14(21(13)20-12)8-9-2-1-3-11-10(9)6-7-17-15(11)22/h1-7H,8H2,(H,17,22)
InChIKeyYACKYDRIJHKBCS-UHFFFAOYSA-N
MW311.73 g/mol
LogP2.21
Rot. Bonds2

About 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one

5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 71623595) has the molecular formula C15H10ClN5O and a molecular weight of 311.73 g/mol. Its IUPAC name is 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
PubChem CID71623595
Molecular FormulaC15H10ClN5O
Molecular Weight311.73 g/mol
Exact Mass311.06
IUPAC Name5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(Cl)nn34)cccc12
InChIInChI=1S/C15H10ClN5O/c16-12-4-5-13-18-19-14(21(13)20-12)8-9-2-1-3-11-10(9)6-7-17-15(11)22/h1-7H,8H2,(H,17,22)
InChIKeyYACKYDRIJHKBCS-UHFFFAOYSA-N
XLogP2.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one (CID 71623595) is 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(Cl)nn34)cccc12.
What is the InChIKey of 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is YACKYDRIJHKBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O/c16-12-4-5-13-18-19-14(21(13)20-12)8-9-2-1-3-11-10(9)6-7-17-15(11)22/h1-7H,8H2,(H,17,22).
What are the key properties of 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one?
5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 311.73 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71623595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).