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

C22H24N4OS — CID 1211197

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C22H24N4OS/c1-15-8-9-20(12-16(15)2)26-17(3)23-24-22(26)28-14-21(27)25-11-10-18-6-4-5-7-19(18)13-25/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyMVZGFNHAYUEDHQ-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.87
Rot. Bonds4

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1211197) 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-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1211197
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc3C2)cc1C
InChIInChI=1S/C22H24N4OS/c1-15-8-9-20(12-16(15)2)26-17(3)23-24-22(26)28-14-21(27)25-11-10-18-6-4-5-7-19(18)13-25/h4-9,12H,10-11,13-14H2,1-3H3
InChIKeyMVZGFNHAYUEDHQ-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
N-(2-iodophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073593
N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465005
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-[5-(4,6-dimethyl-pyrimidin-2-ylsulfanylmethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 654672
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 655587
N-(3,4-Dimethyl-phenyl)-2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646226
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]ethanone
CID 651431
2-[[5-Benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1005871
1-{[(4-ethyl-5-{[(4-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-phenylpiperazine
CID 1022008
2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 1151537

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1211197) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-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-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCc3ccccc3C2)cc1C.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MVZGFNHAYUEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15-8-9-20(12-16(15)2)26-17(3)23-24-22(26)28-14-21(27)25-11-10-18-6-4-5-7-19(18)13-25/h4-9,12H,10-11,13-14H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 392.53 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 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1211197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).