2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C30H32N4OS — CID 4223144

IUPAC2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2Cc2ccccc2)cc1
InChIInChI=1S/C30H32N4OS/c1-30(2,3)26-15-13-24(14-16-26)28-31-32-29(34(28)19-22-9-5-4-6-10-22)36-21-27(35)33-18-17-23-11-7-8-12-25(23)20-33/h4-16H,17-21H2,1-3H3
InChIKeyQNSZHSWHOUUQRO-UHFFFAOYSA-N
MW496.68 g/mol
LogP5.97
Rot. Bonds6

About 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 4223144) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID4223144
Molecular FormulaC30H32N4OS
Molecular Weight496.68 g/mol
Exact Mass496.23
IUPAC Name2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2Cc2ccccc2)cc1
InChIInChI=1S/C30H32N4OS/c1-30(2,3)26-15-13-24(14-16-26)28-31-32-29(34(28)19-22-9-5-4-6-10-22)36-21-27(35)33-18-17-23-11-7-8-12-25(23)20-33/h4-16H,17-21H2,1-3H3
InChIKeyQNSZHSWHOUUQRO-UHFFFAOYSA-N
XLogP5.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2586039
2-[[5-(4-Tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4819933
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 16317489
2-(4-Benzyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 656223
N-butan-2-yl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3000116
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4814479
2-({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)-1,2,3,4-tetrahydroisoquinoline
CID 2202998
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2520806
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2520818
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4782940
3-(4-Tert-butylphenyl)-4-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2743184

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 4223144) is 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is QNSZHSWHOUUQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-30(2,3)26-15-13-24(14-16-26)28-31-32-29(34(28)19-22-9-5-4-6-10-22)36-21-27(35)33-18-17-23-11-7-8-12-25(23)20-33/h4-16H,17-21H2,1-3H3.
What are the key properties of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 496.68 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 4223144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).