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

C21H23N3O2S — CID 58478405

IUPAC1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCOc1ccc(-c2nc(SCC(=O)Cc3cc(C)cc(C)c3)n[nH]2)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-26-19-7-5-17(6-8-19)20-22-21(24-23-20)27-13-18(25)12-16-10-14(2)9-15(3)11-16/h5-11H,4,12-13H2,1-3H3,(H,22,23,24)
InChIKeyDTJZKBYHIYGTKP-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.39
Rot. Bonds8

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

1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 58478405) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID58478405
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCCOc1ccc(-c2nc(SCC(=O)Cc3cc(C)cc(C)c3)n[nH]2)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-26-19-7-5-17(6-8-19)20-22-21(24-23-20)27-13-18(25)12-16-10-14(2)9-15(3)11-16/h5-11H,4,12-13H2,1-3H3,(H,22,23,24)
InChIKeyDTJZKBYHIYGTKP-UHFFFAOYSA-N
XLogP4.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 58478405) is 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CCOc1ccc(-c2nc(SCC(=O)Cc3cc(C)cc(C)c3)n[nH]2)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is DTJZKBYHIYGTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-26-19-7-5-17(6-8-19)20-22-21(24-23-20)27-13-18(25)12-16-10-14(2)9-15(3)11-16/h5-11H,4,12-13H2,1-3H3,(H,22,23,24).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 381.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[[5-(4-ethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 58478405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).