1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone

C21H23N3O3S — CID 51223250

IUPAC1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CSc2nncn2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-9-20(15(2)10-14)24-13-22-23-21(24)28-12-18(26)11-27-19-7-5-17(6-8-19)16(3)25/h4-10,13,18,26H,11-12H2,1-3H3
InChIKeyJGMNSGWXZZVIOC-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.62
Rot. Bonds8

About 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone

1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 51223250) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID51223250
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CSc2nncn2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C21H23N3O3S/c1-14-4-9-20(15(2)10-14)24-13-22-23-21(24)28-12-18(26)11-27-19-7-5-17(6-8-19)16(3)25/h4-10,13,18,26H,11-12H2,1-3H3
InChIKeyJGMNSGWXZZVIOC-UHFFFAOYSA-N
XLogP3.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone with MolForge

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Related Compounds

4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
(2R)-1-(4-ethoxyphenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 25352034
N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 40583585
1-[4-[2-hydroxy-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 51223206
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanol
CID 110885129
1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 24573877
1-[4-[3-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 55409940
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
CID 51223278
1-[4-[(2R)-2-hydroxy-3-pyridin-2-ylsulfanylpropoxy]phenyl]ethanone
CID 42108830
1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579831

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone (CID 51223250) is 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1ccc(OCC(O)CSc2nncn2-c2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is JGMNSGWXZZVIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-4-9-20(15(2)10-14)24-13-22-23-21(24)28-12-18(26)11-27-19-7-5-17(6-8-19)16(3)25/h4-10,13,18,26H,11-12H2,1-3H3.
What are the key properties of 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 51223250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).