1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C21H23N3O2S — CID 160680866

IUPAC1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCn1c(SCC(=O)Cc2cc(C)ccc2C)nnc1-c1ccccc1O
InChIInChI=1S/C21H23N3O2S/c1-4-24-20(18-7-5-6-8-19(18)26)22-23-21(24)27-13-17(25)12-16-11-14(2)9-10-15(16)3/h5-11,26H,4,12-13H2,1-3H3
InChIKeyROCXXCOATIANEW-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.19
Rot. Bonds7

About 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 160680866) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID160680866
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCn1c(SCC(=O)Cc2cc(C)ccc2C)nnc1-c1ccccc1O
InChIInChI=1S/C21H23N3O2S/c1-4-24-20(18-7-5-6-8-19(18)26)22-23-21(24)27-13-17(25)12-16-11-14(2)9-10-15(16)3/h5-11,26H,4,12-13H2,1-3H3
InChIKeyROCXXCOATIANEW-UHFFFAOYSA-N
XLogP4.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 137058650
N-ethyl-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 137058488
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058507
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 135648805
N-(4-chloro-3-methylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058411
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058447
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 137058481
N-(3-acetylphenyl)-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058493
N-cyclohexyl-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137058553
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4870603
3-[[2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 137058482
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021135

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 160680866) is 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CCn1c(SCC(=O)Cc2cc(C)ccc2C)nnc1-c1ccccc1O.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is ROCXXCOATIANEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-24-20(18-7-5-6-8-19(18)26)22-23-21(24)27-13-17(25)12-16-11-14(2)9-10-15(16)3/h5-11,26H,4,12-13H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 381.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 160680866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).