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

C15H17N3O2S — CID 4713857

IUPAC3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid
SMILESCC1(C)Cc2ccccc2-c2nnc(SCCC(=O)O)n21
InChIInChI=1S/C15H17N3O2S/c1-15(2)9-10-5-3-4-6-11(10)13-16-17-14(18(13)15)21-8-7-12(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeyDVPZRZSRYQKOAG-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.80
Rot. Bonds4

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

3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid (PubChem CID 4713857) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid
PubChem CID4713857
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid
SMILESCC1(C)Cc2ccccc2-c2nnc(SCCC(=O)O)n21
InChIInChI=1S/C15H17N3O2S/c1-15(2)9-10-5-3-4-6-11(10)13-16-17-14(18(13)15)21-8-7-12(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeyDVPZRZSRYQKOAG-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1140105
4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine
CID 864011
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethanone
CID 1147095
N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 1140024
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1140102
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 43816709
N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 650241
5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
CID 697176
3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 9484451
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140827
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3173790
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid (CID 4713857) is 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid is CC1(C)Cc2ccccc2-c2nnc(SCCC(=O)O)n21.
What is the InChIKey of 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid?
The InChIKey is DVPZRZSRYQKOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-15(2)9-10-5-3-4-6-11(10)13-16-17-14(18(13)15)21-8-7-12(19)20/h3-6H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid?
3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid has a molecular weight of 303.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 4713857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).