1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone

C18H13Br2N3O2S — CID 3132101

IUPAC1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone
SMILESO=C(CSc1ncnn1CC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H13Br2N3O2S/c19-14-5-1-12(2-6-14)16(24)9-23-18(21-11-22-23)26-10-17(25)13-3-7-15(20)8-4-13/h1-8,11H,9-10H2
InChIKeyHUYHNXVMCAHWGZ-UHFFFAOYSA-N
MW495.20 g/mol
LogP4.66
Rot. Bonds7

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

1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone (PubChem CID 3132101) has the molecular formula C18H13Br2N3O2S and a molecular weight of 495.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone
PubChem CID3132101
Molecular FormulaC18H13Br2N3O2S
Molecular Weight495.20 g/mol
Exact Mass492.91
IUPAC Name1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone
SMILESO=C(CSc1ncnn1CC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H13Br2N3O2S/c19-14-5-1-12(2-6-14)16(24)9-23-18(21-11-22-23)26-10-17(25)13-3-7-15(20)8-4-13/h1-8,11H,9-10H2
InChIKeyHUYHNXVMCAHWGZ-UHFFFAOYSA-N
XLogP4.66
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.20
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone (CID 3132101) is 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone is O=C(CSc1ncnn1CC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is HUYHNXVMCAHWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2N3O2S/c19-14-5-1-12(2-6-14)16(24)9-23-18(21-11-22-23)26-10-17(25)13-3-7-15(20)8-4-13/h1-8,11H,9-10H2.
What are the key properties of 1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone?
1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 495.20 g/mol, XLogP of 4.66, 7 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-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 3132101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).