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

C20H21N3OS — CID 24523890

IUPAC1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H21N3OS/c1-13-6-5-7-18(10-13)23-16(4)21-22-20(23)25-12-19(24)17-9-8-14(2)15(3)11-17/h5-11H,12H2,1-4H3
InChIKeyWWSMZUVEWRIFIU-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.48
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 24523890) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID24523890
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H21N3OS/c1-13-6-5-7-18(10-13)23-16(4)21-22-20(23)25-12-19(24)17-9-8-14(2)15(3)11-17/h5-11H,12H2,1-4H3
InChIKeyWWSMZUVEWRIFIU-UHFFFAOYSA-N
XLogP4.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 7257224
6-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4822893
1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21012919
1-(3,4-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21013926
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
ethyl N-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7257180
1-(3,4-dimethylphenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 9125401
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25347179
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18081756
N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7257217
N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 9458424

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 24523890) is 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cccc(-n2c(C)nnc2SCC(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is WWSMZUVEWRIFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-6-5-7-18(10-13)23-16(4)21-22-20(23)25-12-19(24)17-9-8-14(2)15(3)11-17/h5-11H,12H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 351.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 24523890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).