2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C15H19N5O3S — CID 2200048

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N)n1)CC2
InChIInChI=1S/C15H19N5O3S/c1-22-11-5-9-3-4-20(7-10(9)6-12(11)23-2)13(21)8-24-15-17-14(16)18-19-15/h5-6H,3-4,7-8H2,1-2H3,(H3,16,17,18,19)
InChIKeySSISXUSBXNYPGV-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.08
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2200048) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2200048
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N)n1)CC2
InChIInChI=1S/C15H19N5O3S/c1-22-11-5-9-3-4-20(7-10(9)6-12(11)23-2)13(21)8-24-15-17-14(16)18-19-15/h5-6H,3-4,7-8H2,1-2H3,(H3,16,17,18,19)
InChIKeySSISXUSBXNYPGV-UHFFFAOYSA-N
XLogP1.08
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2108078
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2426503
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 977165
(R)-1-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 16399244
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2401418
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 24684613
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide
CID 72898074
(2R)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiazolidin-4-one
CID 71592435
(2R)-2-(3,4-dimethoxyphenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]thiazolidin-4-one
CID 71592436
(2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholino-1H-1,2,4-triazol-5-yl)thiazolidin-4-one
CID 71592543
Sdccgsbi-0115159.P001
CID 45192707
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 7564421

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2200048) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N)n1)CC2.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is SSISXUSBXNYPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-22-11-5-9-3-4-20(7-10(9)6-12(11)23-2)13(21)8-24-15-17-14(16)18-19-15/h5-6H,3-4,7-8H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 349.42 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2200048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).