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

C21H23ClN4O2S — CID 27077308

IUPAC5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1cc2c(cc1OC)CN(Cn1nc(-c3ccc(Cl)cc3)n(C)c1=S)CC2
InChIInChI=1S/C21H23ClN4O2S/c1-24-20(14-4-6-17(22)7-5-14)23-26(21(24)29)13-25-9-8-15-10-18(27-2)19(28-3)11-16(15)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyXQVHKZQSYLDVSR-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.30
Rot. Bonds5

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

5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 27077308) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID27077308
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1cc2c(cc1OC)CN(Cn1nc(-c3ccc(Cl)cc3)n(C)c1=S)CC2
InChIInChI=1S/C21H23ClN4O2S/c1-24-20(14-4-6-17(22)7-5-14)23-26(21(24)29)13-25-9-8-15-10-18(27-2)19(28-3)11-16(15)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyXQVHKZQSYLDVSR-UHFFFAOYSA-N
XLogP4.30
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 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) is 5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is COc1cc2c(cc1OC)CN(Cn1nc(-c3ccc(Cl)cc3)n(C)c1=S)CC2.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is XQVHKZQSYLDVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-24-20(14-4-6-17(22)7-5-14)23-26(21(24)29)13-25-9-8-15-10-18(27-2)19(28-3)11-16(15)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3.
What are the key properties of 5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 430.96 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27077308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).