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

C16H19N3O2S — CID 647026

IUPACethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C16H19N3O2S/c1-4-21-13(20)10-22-15-18-17-14-12-8-6-5-7-11(12)9-16(2,3)19(14)15/h5-8H,4,9-10H2,1-3H3
InChIKeyPOHFRNFEFNZMIB-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.89
Rot. Bonds4

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

ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate (PubChem CID 647026) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
PubChem CID647026
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nameethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C16H19N3O2S/c1-4-21-13(20)10-22-15-18-17-14-12-8-6-5-7-11(12)9-16(2,3)19(14)15/h5-8H,4,9-10H2,1-3H3
InChIKeyPOHFRNFEFNZMIB-UHFFFAOYSA-N
XLogP2.89
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate (CID 647026) is ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The InChIKey is POHFRNFEFNZMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-4-21-13(20)10-22-15-18-17-14-12-8-6-5-7-11(12)9-16(2,3)19(14)15/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate has a molecular weight of 317.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 647026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).