8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one

C10H7ClN4O — CID 166547972

IUPAC8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one
SMILESCn1nnc2[nH]c(=O)c3ccc(Cl)cc3c21
InChIInChI=1S/C10H7ClN4O/c1-15-8-7-4-5(11)2-3-6(7)10(16)12-9(8)13-14-15/h2-4H,1H3,(H,12,16)
InChIKeyFDKFOHOKYUEKAI-UHFFFAOYSA-N
MW234.65 g/mol
LogP1.46
Rot. Bonds

About 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one

8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one (PubChem CID 166547972) has the molecular formula C10H7ClN4O and a molecular weight of 234.65 g/mol. Its IUPAC name is 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one.

Molecular Properties

Compound Name8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one
PubChem CID166547972
Molecular FormulaC10H7ClN4O
Molecular Weight234.65 g/mol
Exact Mass234.03
IUPAC Name8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one
SMILESCn1nnc2[nH]c(=O)c3ccc(Cl)cc3c21
InChIInChI=1S/C10H7ClN4O/c1-15-8-7-4-5(11)2-3-6(7)10(16)12-9(8)13-14-15/h2-4H,1H3,(H,12,16)
InChIKeyFDKFOHOKYUEKAI-UHFFFAOYSA-N
XLogP1.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.65
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one?
The IUPAC name of 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one (CID 166547972) is 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one.
What is the SMILES notation for 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one?
The canonical SMILES for 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one is Cn1nnc2[nH]c(=O)c3ccc(Cl)cc3c21.
What is the InChIKey of 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one?
The InChIKey is FDKFOHOKYUEKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O/c1-15-8-7-4-5(11)2-3-6(7)10(16)12-9(8)13-14-15/h2-4H,1H3,(H,12,16).
What are the key properties of 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one?
8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one has a molecular weight of 234.65 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methyl-4H-triazolo[4,5-c]isoquinolin-5-one is sourced from PubChem (CID 166547972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).