2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one

C15H16N4O2 — CID 138051958

IUPAC2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one
SMILESCOCc1cn(CCn2ccc3ccccc3c2=O)nn1
InChIInChI=1S/C15H16N4O2/c1-21-11-13-10-19(17-16-13)9-8-18-7-6-12-4-2-3-5-14(12)15(18)20/h2-7,10H,8-9,11H2,1H3
InChIKeySEACTKWASZWUNR-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.44
Rot. Bonds5

About 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one

2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one (PubChem CID 138051958) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one
PubChem CID138051958
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one
SMILESCOCc1cn(CCn2ccc3ccccc3c2=O)nn1
InChIInChI=1S/C15H16N4O2/c1-21-11-13-10-19(17-16-13)9-8-18-7-6-12-4-2-3-5-14(12)15(18)20/h2-7,10H,8-9,11H2,1H3
InChIKeySEACTKWASZWUNR-UHFFFAOYSA-N
XLogP1.44
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one?
The IUPAC name of 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one (CID 138051958) is 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one is COCc1cn(CCn2ccc3ccccc3c2=O)nn1.
What is the InChIKey of 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one?
The InChIKey is SEACTKWASZWUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-21-11-13-10-19(17-16-13)9-8-18-7-6-12-4-2-3-5-14(12)15(18)20/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one?
2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one has a molecular weight of 284.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(methoxymethyl)triazol-1-yl]ethyl]isoquinolin-1-one is sourced from PubChem (CID 138051958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).