1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C14H16N4OS — CID 4600225

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H16N4OS/c1-17-10-15-16-14(17)20-9-13(19)18-7-6-11-4-2-3-5-12(11)8-18/h2-5,10H,6-9H2,1H3
InChIKeyPFIHAQGIIOHZQO-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.49
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4600225) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4600225
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H16N4OS/c1-17-10-15-16-14(17)20-9-13(19)18-7-6-11-4-2-3-5-12(11)8-18/h2-5,10H,6-9H2,1H3
InChIKeyPFIHAQGIIOHZQO-UHFFFAOYSA-N
XLogP1.49
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4600225) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PFIHAQGIIOHZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-17-10-15-16-14(17)20-9-13(19)18-7-6-11-4-2-3-5-12(11)8-18/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 288.38 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4600225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).