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

C18H16BrN3O2S — CID 3167026

IUPAC2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1
InChIInChI=1S/C18H16BrN3O2S/c1-22-17(14-5-3-4-6-15(14)19)20-21-18(22)25-11-16(23)12-7-9-13(24-2)10-8-12/h3-10H,11H2,1-2H3
InChIKeySVZLQVRIQHMLHT-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.23
Rot. Bonds6

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

2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 3167026) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID3167026
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1
InChIInChI=1S/C18H16BrN3O2S/c1-22-17(14-5-3-4-6-15(14)19)20-21-18(22)25-11-16(23)12-7-9-13(24-2)10-8-12/h3-10H,11H2,1-2H3
InChIKeySVZLQVRIQHMLHT-UHFFFAOYSA-N
XLogP4.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 3167026) is 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is SVZLQVRIQHMLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-22-17(14-5-3-4-6-15(14)19)20-21-18(22)25-11-16(23)12-7-9-13(24-2)10-8-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 418.32 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 3167026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).