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

C22H26N4O2S — CID 17463202

IUPAC2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCn1cnn(CN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c1=S
InChIInChI=1S/C22H26N4O2S/c1-4-24-14-23-26(22(24)29)15-25-11-10-17-12-19(27-2)20(28-3)13-18(17)21(25)16-8-6-5-7-9-16/h5-9,12-14,21H,4,10-11,15H2,1-3H3
InChIKeyVIJGICILJUBVGW-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.06
Rot. Bonds6

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

2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione (PubChem CID 17463202) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
PubChem CID17463202
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCn1cnn(CN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c1=S
InChIInChI=1S/C22H26N4O2S/c1-4-24-14-23-26(22(24)29)15-25-11-10-17-12-19(27-2)20(28-3)13-18(17)21(25)16-8-6-5-7-9-16/h5-9,12-14,21H,4,10-11,15H2,1-3H3
InChIKeyVIJGICILJUBVGW-UHFFFAOYSA-N
XLogP4.06
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.06
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

(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 31444870
(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41173467
3-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17474158
(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 11428474
5-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 31392658
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(ethylcarbamoyl)acetamide
CID 9288622
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
5-chloro-4-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 31429466
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione (CID 17463202) is 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione is CCn1cnn(CN2CCc3cc(OC)c(OC)cc3C2c2ccccc2)c1=S.
What is the InChIKey of 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
The InChIKey is VIJGICILJUBVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-4-24-14-23-26(22(24)29)15-25-11-10-17-12-19(27-2)20(28-3)13-18(17)21(25)16-8-6-5-7-9-16/h5-9,12-14,21H,4,10-11,15H2,1-3H3.
What are the key properties of 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione?
2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione has a molecular weight of 410.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17463202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).