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

C17H18N4OS — CID 17456213

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccco2)nn(CN2CCc3ccccc3C2)c1=S
InChIInChI=1S/C17H18N4OS/c1-19-16(15-7-4-10-22-15)18-21(17(19)23)12-20-9-8-13-5-2-3-6-14(13)11-20/h2-7,10H,8-9,11-12H2,1H3
InChIKeyJDFPIKGRVJHYQM-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.23
Rot. Bonds3

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

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione (PubChem CID 17456213) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
PubChem CID17456213
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccco2)nn(CN2CCc3ccccc3C2)c1=S
InChIInChI=1S/C17H18N4OS/c1-19-16(15-7-4-10-22-15)18-21(17(19)23)12-20-9-8-13-5-2-3-6-14(13)11-20/h2-7,10H,8-9,11-12H2,1H3
InChIKeyJDFPIKGRVJHYQM-UHFFFAOYSA-N
XLogP3.23
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione (CID 17456213) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione is Cn1c(-c2ccco2)nn(CN2CCc3ccccc3C2)c1=S.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is JDFPIKGRVJHYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-19-16(15-7-4-10-22-15)18-21(17(19)23)12-20-9-8-13-5-2-3-6-14(13)11-20/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 326.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17456213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).