2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone

C19H18BrN3OS2 — CID 1289140

IUPAC2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCn1c(CSCc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3OS2/c1-23-18(13-25-11-14-5-3-2-4-6-14)21-22-19(23)26-12-17(24)15-7-9-16(20)10-8-15/h2-10H,11-13H2,1H3
InChIKeyQIUVSKQRTVCCDM-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.99
Rot. Bonds8

About 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone

2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (PubChem CID 1289140) has the molecular formula C19H18BrN3OS2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
PubChem CID1289140
Molecular FormulaC19H18BrN3OS2
Molecular Weight448.41 g/mol
Exact Mass447.01
IUPAC Name2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
SMILESCn1c(CSCc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3OS2/c1-23-18(13-25-11-14-5-3-2-4-6-14)21-22-19(23)26-12-17(24)15-7-9-16(20)10-8-15/h2-10H,11-13H2,1H3
InChIKeyQIUVSKQRTVCCDM-UHFFFAOYSA-N
XLogP4.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone with MolForge

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Related Compounds

2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 23406175
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 838605
1-(4-bromophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2196128
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3908897
1-(4-bromophenyl)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021853
N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2944870
2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3417008
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
N-(4-bromo-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363536
1-(4-methoxyphenyl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2975711
2-[[4-methyl-5-(phenothiazin-10-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7022172
1-(4-bromophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2215360

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (CID 1289140) is 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is Cn1c(CSCc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
The InChIKey is QIUVSKQRTVCCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3OS2/c1-23-18(13-25-11-14-5-3-2-4-6-14)21-22-19(23)26-12-17(24)15-7-9-16(20)10-8-15/h2-10H,11-13H2,1H3.
What are the key properties of 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?
2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone has a molecular weight of 448.41 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 1289140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).