1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H24N4O3S — CID 6495884

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1OCc1nnc(SCC(=O)N2CCc3ccccc3C2)n1C
InChIInChI=1S/C22H24N4O3S/c1-25-20(14-29-19-10-6-5-9-18(19)28-2)23-24-22(25)30-15-21(27)26-12-11-16-7-3-4-8-17(16)13-26/h3-10H,11-15H2,1-2H3
InChIKeyQFTKVRAKLYECSM-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.08
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 6495884) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID6495884
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1OCc1nnc(SCC(=O)N2CCc3ccccc3C2)n1C
InChIInChI=1S/C22H24N4O3S/c1-25-20(14-29-19-10-6-5-9-18(19)28-2)23-24-22(25)30-15-21(27)26-12-11-16-7-3-4-8-17(16)13-26/h3-10H,11-15H2,1-2H3
InChIKeyQFTKVRAKLYECSM-UHFFFAOYSA-N
XLogP3.08
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 6495884) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1OCc1nnc(SCC(=O)N2CCc3ccccc3C2)n1C.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QFTKVRAKLYECSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-25-20(14-29-19-10-6-5-9-18(19)28-2)23-24-22(25)30-15-21(27)26-12-11-16-7-3-4-8-17(16)13-26/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 424.53 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6495884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).