2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione

C23H28N4O2S — CID 9319434

IUPAC2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCOc1cc2c(cc1OCC)CN(Cn1nc(-c3ccccc3)n(C)c1=S)CC2
InChIInChI=1S/C23H28N4O2S/c1-4-28-20-13-18-11-12-26(15-19(18)14-21(20)29-5-2)16-27-23(30)25(3)22(24-27)17-9-7-6-8-10-17/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3
InChIKeyZJEDGVAOXVMLAW-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.43
Rot. Bonds7

About 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione

2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 9319434) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID9319434
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCOc1cc2c(cc1OCC)CN(Cn1nc(-c3ccccc3)n(C)c1=S)CC2
InChIInChI=1S/C23H28N4O2S/c1-4-28-20-13-18-11-12-26(15-19(18)14-21(20)29-5-2)16-27-23(30)25(3)22(24-27)17-9-7-6-8-10-17/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3
InChIKeyZJEDGVAOXVMLAW-UHFFFAOYSA-N
XLogP4.43
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.43
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

5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 27077308
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9319535
3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9319426
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2090591
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
1-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-phenyltetrazol-5-one
CID 9319549
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 17456213
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17440465
4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17440940
5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 2361203
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 34854171
[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18191214

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (CID 9319434) is 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is CCOc1cc2c(cc1OCC)CN(Cn1nc(-c3ccccc3)n(C)c1=S)CC2.
What is the InChIKey of 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is ZJEDGVAOXVMLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-28-20-13-18-11-12-26(15-19(18)14-21(20)29-5-2)16-27-23(30)25(3)22(24-27)17-9-7-6-8-10-17/h6-10,13-14H,4-5,11-12,15-16H2,1-3H3.
What are the key properties of 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 424.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9319434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).