methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate

C15H17N3O2S — CID 650514

IUPACmethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C15H17N3O2S/c1-15(2)8-10-6-4-5-7-11(10)13-16-17-14(18(13)15)21-9-12(19)20-3/h4-7H,8-9H2,1-3H3
InChIKeyHXJMHKLILOHWPZ-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate

methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate (PubChem CID 650514) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
PubChem CID650514
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C15H17N3O2S/c1-15(2)8-10-6-4-5-7-11(10)13-16-17-14(18(13)15)21-9-12(19)20-3/h4-7H,8-9H2,1-3H3
InChIKeyHXJMHKLILOHWPZ-UHFFFAOYSA-N
XLogP2.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate (CID 650514) is methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate is COC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The InChIKey is HXJMHKLILOHWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(2)8-10-6-4-5-7-11(10)13-16-17-14(18(13)15)21-9-12(19)20-3/h4-7H,8-9H2,1-3H3.
What are the key properties of methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate has a molecular weight of 303.39 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 650514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).