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

C23H18BrN3O3S — CID 2392630

IUPAC2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C23H18BrN3O3S/c24-19-9-5-4-8-17(19)22-25-26-23(27(22)13-15-6-2-1-3-7-15)31-14-21(30)18-11-10-16(28)12-20(18)29/h1-12,28-29H,13-14H2
InChIKeySNHCYANYCOZOEZ-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.14
Rot. Bonds7

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

2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone (PubChem CID 2392630) has the molecular formula C23H18BrN3O3S and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
PubChem CID2392630
Molecular FormulaC23H18BrN3O3S
Molecular Weight496.39 g/mol
Exact Mass495.03
IUPAC Name2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C23H18BrN3O3S/c24-19-9-5-4-8-17(19)22-25-26-23(27(22)13-15-6-2-1-3-7-15)31-14-21(30)18-11-10-16(28)12-20(18)29/h1-12,28-29H,13-14H2
InChIKeySNHCYANYCOZOEZ-UHFFFAOYSA-N
XLogP5.14
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone
CID 27136129
1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2648878
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 2479075
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3896369
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24621769
benzyl 2-[[5-(2-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1373261
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2083090
2-[[5-(2-bromophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392815
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2680194
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 40622770
4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 5157782

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone (CID 2392630) is 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone is O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
The InChIKey is SNHCYANYCOZOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O3S/c24-19-9-5-4-8-17(19)22-25-26-23(27(22)13-15-6-2-1-3-7-15)31-14-21(30)18-11-10-16(28)12-20(18)29/h1-12,28-29H,13-14H2.
What are the key properties of 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone?
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone has a molecular weight of 496.39 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 2392630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).