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

C22H17BrN4O2S — CID 1419893

IUPAC2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C22H17BrN4O2S/c1-29-19-4-2-3-16(13-19)20(28)14-30-22-26-25-21(15-9-11-24-12-10-15)27(22)18-7-5-17(23)6-8-18/h2-13H,14H2,1H3
InChIKeyFGUHITHMJWAVCF-UHFFFAOYSA-N
MW481.38 g/mol
LogP5.08
Rot. Bonds7

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

2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone (PubChem CID 1419893) has the molecular formula C22H17BrN4O2S and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
PubChem CID1419893
Molecular FormulaC22H17BrN4O2S
Molecular Weight481.38 g/mol
Exact Mass480.03
IUPAC Name2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C22H17BrN4O2S/c1-29-19-4-2-3-16(13-19)20(28)14-30-22-26-25-21(15-9-11-24-12-10-15)27(22)18-7-5-17(23)6-8-18/h2-13H,14H2,1H3
InChIKeyFGUHITHMJWAVCF-UHFFFAOYSA-N
XLogP5.08
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone (CID 1419893) is 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
The InChIKey is FGUHITHMJWAVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2S/c1-29-19-4-2-3-16(13-19)20(28)14-30-22-26-25-21(15-9-11-24-12-10-15)27(22)18-7-5-17(23)6-8-18/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone?
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone has a molecular weight of 481.38 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 1419893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).