3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C12H12BrN3O2S — CID 60626269

IUPAC3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2ccc(Br)cc2)n[nH]c1=O
InChIInChI=1S/C12H12BrN3O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,18)
InChIKeyLYMAWXANNGYERY-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.33
Rot. Bonds5

About 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 60626269) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID60626269
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2ccc(Br)cc2)n[nH]c1=O
InChIInChI=1S/C12H12BrN3O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,18)
InChIKeyLYMAWXANNGYERY-UHFFFAOYSA-N
XLogP2.33
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[2-oxo-2-(4-propylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626306
3-[2-(4-methylsulfanylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 60626446
3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884600
4-ethyl-3-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 55023861
4-ethyl-3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60626338
3-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 8624665
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3917147
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1414416
3-[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2652076
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 114166570
3-(9-bromononylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 105343474

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 60626269) is 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(=O)c2ccc(Br)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is LYMAWXANNGYERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-2-16-11(18)14-15-12(16)19-7-10(17)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H,14,18).
What are the key properties of 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 342.22 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).