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

C20H20BrN5O2S — CID 2566262

IUPAC2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20BrN5O2S/c21-16-6-3-7-17(10-16)28-12-18-23-24-20(26(18)22)29-13-19(27)25-9-8-14-4-1-2-5-15(14)11-25/h1-7,10H,8-9,11-13,22H2
InChIKeyHZOKHZLXKVRIEH-UHFFFAOYSA-N
MW474.38 g/mol
LogP3.01
Rot. Bonds6

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

2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2566262) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2566262
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC Name2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESNn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20BrN5O2S/c21-16-6-3-7-17(10-16)28-12-18-23-24-20(26(18)22)29-13-19(27)25-9-8-14-4-1-2-5-15(14)11-25/h1-7,10H,8-9,11-13,22H2
InChIKeyHZOKHZLXKVRIEH-UHFFFAOYSA-N
XLogP3.01
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-methylacetamide
CID 2446043
2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 2566726
2-[[4-Amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 4845811
1-(3,4-dihydroisoquinolin-2(1H)-yl)-2-({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
CID 6495884
2-({4-Benzyl-5-[(3-bromophenoxy)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)ethan-1-OL
CID 20896450
2-({4-Benzyl-5-[(3-bromophenoxy)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)acetic acid
CID 20896467
2-({4-Benzyl-5-[(3-bromophenoxy)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)propanoic acid
CID 20896449
2-({4-Benzyl-5-[(3-bromophenoxy)methyl]-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 20896465
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2117027
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4843647
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16253763
2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 16280828

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2566262) is 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Nn1c(COc2cccc(Br)c2)nnc1SCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is HZOKHZLXKVRIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c21-16-6-3-7-17(10-16)28-12-18-23-24-20(26(18)22)29-13-19(27)25-9-8-14-4-1-2-5-15(14)11-25/h1-7,10H,8-9,11-13,22H2.
What are the key properties of 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 474.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2566262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).