3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one

C16H11ClN4O2 — CID 155327619

IUPAC3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one
SMILESO=C1c2ccncc2C(O)c2c1nnn2Cc1cccc(Cl)c1
InChIInChI=1S/C16H11ClN4O2/c17-10-3-1-2-9(6-10)8-21-14-13(19-20-21)15(22)11-4-5-18-7-12(11)16(14)23/h1-7,16,23H,8H2
InChIKeyVOEOJDQDGASBRL-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.00
Rot. Bonds2

About 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one

3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one (PubChem CID 155327619) has the molecular formula C16H11ClN4O2 and a molecular weight of 326.74 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one
PubChem CID155327619
Molecular FormulaC16H11ClN4O2
Molecular Weight326.74 g/mol
Exact Mass326.06
IUPAC Name3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one
SMILESO=C1c2ccncc2C(O)c2c1nnn2Cc1cccc(Cl)c1
InChIInChI=1S/C16H11ClN4O2/c17-10-3-1-2-9(6-10)8-21-14-13(19-20-21)15(22)11-4-5-18-7-12(11)16(14)23/h1-7,16,23H,8H2
InChIKeyVOEOJDQDGASBRL-UHFFFAOYSA-N
XLogP2.00
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one (CID 155327619) is 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one is O=C1c2ccncc2C(O)c2c1nnn2Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one?
The InChIKey is VOEOJDQDGASBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2/c17-10-3-1-2-9(6-10)8-21-14-13(19-20-21)15(22)11-4-5-18-7-12(11)16(14)23/h1-7,16,23H,8H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one?
3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one has a molecular weight of 326.74 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-4-hydroxy-4H-triazolo[4,5-g]isoquinolin-9-one is sourced from PubChem (CID 155327619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).