1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H20BrN3OS2 — CID 3868829

IUPAC1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3OS2/c1-3-12-25-20(14-27-18-10-4-15(2)5-11-18)23-24-21(25)28-13-19(26)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3
InChIKeyJLBCWDKOKHFDEE-UHFFFAOYSA-N
MW474.45 g/mol
LogP5.80
Rot. Bonds9

About 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3868829) has the molecular formula C21H20BrN3OS2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3868829
Molecular FormulaC21H20BrN3OS2
Molecular Weight474.45 g/mol
Exact Mass473.02
IUPAC Name1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3OS2/c1-3-12-25-20(14-27-18-10-4-15(2)5-11-18)23-24-21(25)28-13-19(26)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3
InChIKeyJLBCWDKOKHFDEE-UHFFFAOYSA-N
XLogP5.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3868829) is 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JLBCWDKOKHFDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3OS2/c1-3-12-25-20(14-27-18-10-4-15(2)5-11-18)23-24-21(25)28-13-19(26)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3.
What are the key properties of 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 474.45 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3868829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).