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

C22H25N3O2S — CID 5135109

IUPAC2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2cc(C)c(C)cc2C)nnc1-c1ccccc1OC
InChIInChI=1S/C22H25N3O2S/c1-6-25-21(17-9-7-8-10-20(17)27-5)23-24-22(25)28-13-19(26)18-12-15(3)14(2)11-16(18)4/h7-12H,6,13H2,1-5H3
InChIKeyQBTRIRKTOBDTLY-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.87
Rot. Bonds7

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

2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 5135109) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID5135109
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2cc(C)c(C)cc2C)nnc1-c1ccccc1OC
InChIInChI=1S/C22H25N3O2S/c1-6-25-21(17-9-7-8-10-20(17)27-5)23-24-22(25)28-13-19(26)18-12-15(3)14(2)11-16(18)4/h7-12H,6,13H2,1-5H3
InChIKeyQBTRIRKTOBDTLY-UHFFFAOYSA-N
XLogP4.87
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2519663
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 4270357
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 4963473
1-(2,5-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4817629
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3167179
3-[3-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 112782394
methyl 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2573651
N-cyclopropyl-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519964
4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
CID 47095919
methyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4267907
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 5135109) is 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is CCn1c(SCC(=O)c2cc(C)c(C)cc2C)nnc1-c1ccccc1OC.
What is the InChIKey of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is QBTRIRKTOBDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-6-25-21(17-9-7-8-10-20(17)27-5)23-24-22(25)28-13-19(26)18-12-15(3)14(2)11-16(18)4/h7-12H,6,13H2,1-5H3.
What are the key properties of 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 395.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 5135109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).