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

C17H21N3O2S — CID 650432

IUPACpropan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C17H21N3O2S/c1-11(2)22-14(21)10-23-16-19-18-15-13-8-6-5-7-12(13)9-17(3,4)20(15)16/h5-8,11H,9-10H2,1-4H3
InChIKeyWLTMKDSPNQYZMV-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.28
Rot. Bonds4

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

propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate (PubChem CID 650432) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
PubChem CID650432
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Namepropan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C17H21N3O2S/c1-11(2)22-14(21)10-23-16-19-18-15-13-8-6-5-7-12(13)9-17(3,4)20(15)16/h5-8,11H,9-10H2,1-4H3
InChIKeyWLTMKDSPNQYZMV-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate (CID 650432) is propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
The InChIKey is WLTMKDSPNQYZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11(2)22-14(21)10-23-16-19-18-15-13-8-6-5-7-12(13)9-17(3,4)20(15)16/h5-8,11H,9-10H2,1-4H3.
What are the key properties of propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate?
propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate has a molecular weight of 331.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 650432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).