1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C22H24N4OS — CID 78763123

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1cccc(-c2nnc(SC(C)C(=O)N3CCc4ccccc4C3)n2C)c1
InChIInChI=1S/C22H24N4OS/c1-15-7-6-10-18(13-15)20-23-24-22(25(20)3)28-16(2)21(27)26-12-11-17-8-4-5-9-19(17)14-26/h4-10,13,16H,11-12,14H2,1-3H3
InChIKeyIZDDXXLIDDXECT-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.86
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 78763123) 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-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID78763123
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1cccc(-c2nnc(SC(C)C(=O)N3CCc4ccccc4C3)n2C)c1
InChIInChI=1S/C22H24N4OS/c1-15-7-6-10-18(13-15)20-23-24-22(25(20)3)28-16(2)21(27)26-12-11-17-8-4-5-9-19(17)14-26/h4-10,13,16H,11-12,14H2,1-3H3
InChIKeyIZDDXXLIDDXECT-UHFFFAOYSA-N
XLogP3.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7181859
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41143114
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 41235982
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29317215
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
CID 41157144
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 36674948
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8797894
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8858909
(2S)-1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895495

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 78763123) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1cccc(-c2nnc(SC(C)C(=O)N3CCc4ccccc4C3)n2C)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is IZDDXXLIDDXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15-7-6-10-18(13-15)20-23-24-22(25(20)3)28-16(2)21(27)26-12-11-17-8-4-5-9-19(17)14-26/h4-10,13,16H,11-12,14H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 392.53 g/mol, XLogP of 3.86, 4 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-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 78763123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).