2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C20H17ClN4OS — CID 57329173

IUPAC2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nncnc1-c1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClN4OS/c21-17-8-4-3-7-16(17)19-20(24-23-13-22-19)27-12-18(26)25-10-9-14-5-1-2-6-15(14)11-25/h1-8,13H,9-12H2
InChIKeyCFZKWXKFMYKYRX-UHFFFAOYSA-N
MW396.90 g/mol
LogP3.87
Rot. Bonds4

About 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 57329173) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID57329173
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nncnc1-c1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C20H17ClN4OS/c21-17-8-4-3-7-16(17)19-20(24-23-13-22-19)27-12-18(26)25-10-9-14-5-1-2-6-15(14)11-25/h1-8,13H,9-12H2
InChIKeyCFZKWXKFMYKYRX-UHFFFAOYSA-N
XLogP3.87
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4313875
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27763320
2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 57328936
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2466012
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4822096
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 4208377
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8675459
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17435566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 2099144

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 57329173) is 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1nncnc1-c1ccccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is CFZKWXKFMYKYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c21-17-8-4-3-7-16(17)19-20(24-23-13-22-19)27-12-18(26)25-10-9-14-5-1-2-6-15(14)11-25/h1-8,13H,9-12H2.
What are the key properties of 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 396.90 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,2,4-triazin-6-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 57329173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).