ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C22H25N3O2S2 — CID 21013467

IUPACethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nnc(CSc3ccc(C)cc3)n2CC)cc1
InChIInChI=1S/C22H25N3O2S2/c1-4-25-20(15-28-19-12-6-16(3)7-13-19)23-24-22(25)29-14-17-8-10-18(11-9-17)21(26)27-5-2/h6-13H,4-5,14-15H2,1-3H3
InChIKeyIQBMDPFGIOQWDG-UHFFFAOYSA-N
MW427.60 g/mol
LogP5.37
Rot. Bonds9

About ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 21013467) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID21013467
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Nameethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nnc(CSc3ccc(C)cc3)n2CC)cc1
InChIInChI=1S/C22H25N3O2S2/c1-4-25-20(15-28-19-12-6-16(3)7-13-19)23-24-22(25)29-14-17-8-10-18(11-9-17)21(26)27-5-2/h6-13H,4-5,14-15H2,1-3H3
InChIKeyIQBMDPFGIOQWDG-UHFFFAOYSA-N
XLogP5.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 21013424
methyl 4-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 21013714
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 21013492
diethyl 5-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 21013443
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013590
N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4022408
ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate
CID 21013544
4-ethyl-3-[(4-methylphenyl)sulfanylmethyl]-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013347
4-ethyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013455
ethyl 4-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21013889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 21013467) is ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSc2nnc(CSc3ccc(C)cc3)n2CC)cc1.
What is the InChIKey of ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is IQBMDPFGIOQWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-4-25-20(15-28-19-12-6-16(3)7-13-19)23-24-22(25)29-14-17-8-10-18(11-9-17)21(26)27-5-2/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 427.60 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 21013467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).