5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione

C22H26N4O3S — CID 43063686

IUPAC5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(OC)c2c1CN(Cn1nc(Cc3ccccc3)n(C)c1=S)CC2O
InChIInChI=1S/C22H26N4O3S/c1-24-20(11-15-7-5-4-6-8-15)23-26(22(24)30)14-25-12-16-18(28-2)9-10-19(29-3)21(16)17(27)13-25/h4-10,17,27H,11-14H2,1-3H3
InChIKeyOLLALNVCWULJHF-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.07
Rot. Bonds6

About 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione

5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 43063686) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID43063686
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCOc1ccc(OC)c2c1CN(Cn1nc(Cc3ccccc3)n(C)c1=S)CC2O
InChIInChI=1S/C22H26N4O3S/c1-24-20(11-15-7-5-4-6-8-15)23-26(22(24)30)14-25-12-16-18(28-2)9-10-19(29-3)21(16)17(27)13-25/h4-10,17,27H,11-14H2,1-3H3
InChIKeyOLLALNVCWULJHF-UHFFFAOYSA-N
XLogP3.07
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione (CID 43063686) is 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is COc1ccc(OC)c2c1CN(Cn1nc(Cc3ccccc3)n(C)c1=S)CC2O.
What is the InChIKey of 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is OLLALNVCWULJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-24-20(11-15-7-5-4-6-8-15)23-26(22(24)30)14-25-12-16-18(28-2)9-10-19(29-3)21(16)17(27)13-25/h4-10,17,27H,11-14H2,1-3H3.
What are the key properties of 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione?
5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 426.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 43063686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).