1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H24N4OS — CID 36674948

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H24N4OS/c1-3-26-21(18-10-6-7-16(2)13-18)23-24-22(26)28-15-20(27)25-12-11-17-8-4-5-9-19(17)14-25/h4-10,13H,3,11-12,14-15H2,1-2H3
InChIKeyLZZFRGRWLCPBSP-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.95
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 36674948) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID36674948
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccc(C)c1
InChIInChI=1S/C22H24N4OS/c1-3-26-21(18-10-6-7-16(2)13-18)23-24-22(26)28-15-20(27)25-12-11-17-8-4-5-9-19(17)14-25/h4-10,13H,3,11-12,14-15H2,1-2H3
InChIKeyLZZFRGRWLCPBSP-UHFFFAOYSA-N
XLogP3.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29317215
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4820801
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835828
1-[4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563782
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 51293331
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 45013351
1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6500629
1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46673776
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2111797
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17422541
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylethanone
CID 134010410

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 36674948) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccc(C)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LZZFRGRWLCPBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-3-26-21(18-10-6-7-16(2)13-18)23-24-22(26)28-15-20(27)25-12-11-17-8-4-5-9-19(17)14-25/h4-10,13H,3,11-12,14-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 392.53 g/mol, XLogP of 3.95, 5 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-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 36674948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).