ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H21N3O2S — CID 1144351

IUPACethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C20H21N3O2S/c1-3-25-19(24)14-26-20-22-21-18(13-16-7-5-4-6-8-16)23(20)17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3
InChIKeyWUQQXBKIIVSVFN-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.82
Rot. Bonds7

About ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1144351) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1144351
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Nameethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1
InChIInChI=1S/C20H21N3O2S/c1-3-25-19(24)14-26-20-22-21-18(13-16-7-5-4-6-8-16)23(20)17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3
InChIKeyWUQQXBKIIVSVFN-UHFFFAOYSA-N
XLogP3.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1144351) is ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WUQQXBKIIVSVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-3-25-19(24)14-26-20-22-21-18(13-16-7-5-4-6-8-16)23(20)17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 367.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1144351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).