2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

C24H23N5OS — CID 27365530

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-n2c(-c3ccncc3)nn(CN3CCc4ccccc4C3)c2=S)cc1
InChIInChI=1S/C24H23N5OS/c1-30-22-8-6-21(7-9-22)29-23(19-10-13-25-14-11-19)26-28(24(29)31)17-27-15-12-18-4-2-3-5-20(18)16-27/h2-11,13-14H,12,15-17H2,1H3
InChIKeyZJUZASHLKGVTCT-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.49
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 27365530) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID27365530
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-n2c(-c3ccncc3)nn(CN3CCc4ccccc4C3)c2=S)cc1
InChIInChI=1S/C24H23N5OS/c1-30-22-8-6-21(7-9-22)29-23(19-10-13-25-14-11-19)26-28(24(29)31)17-27-15-12-18-4-2-3-5-20(18)16-27/h2-11,13-14H,12,15-17H2,1H3
InChIKeyZJUZASHLKGVTCT-UHFFFAOYSA-N
XLogP4.49
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784001
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 78905536
4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784002
5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 2361203
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27369295
4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 30732419
4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14783996
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 17456213
2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17461908
2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline
CID 146455347

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 27365530) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is COc1ccc(-n2c(-c3ccncc3)nn(CN3CCc4ccccc4C3)c2=S)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is ZJUZASHLKGVTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-30-22-8-6-21(7-9-22)29-23(19-10-13-25-14-11-19)26-28(24(29)31)17-27-15-12-18-4-2-3-5-20(18)16-27/h2-11,13-14H,12,15-17H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 429.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27365530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).