methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C20H21N3O4S — CID 2521065

IUPACmethyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOc1ccc(-n2c(SCC(=O)OC)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-27-16-10-8-15(9-11-16)23-19(14-6-5-7-17(12-14)25-2)21-22-20(23)28-13-18(24)26-3/h5-12H,4,13H2,1-3H3
InChIKeyHLKNLNLWZINREC-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.61
Rot. Bonds8

About methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2521065) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2521065
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOc1ccc(-n2c(SCC(=O)OC)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-4-27-16-10-8-15(9-11-16)23-19(14-6-5-7-17(12-14)25-2)21-22-20(23)28-13-18(24)26-3/h5-12H,4,13H2,1-3H3
InChIKeyHLKNLNLWZINREC-UHFFFAOYSA-N
XLogP3.61
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868
N-[2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 16570298
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 42972879
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 112782837
4-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 7571326
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
methyl 2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6467002
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104
N-(2-ethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042919
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42973810
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112782834
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3815788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2521065) is methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOc1ccc(-n2c(SCC(=O)OC)nnc2-c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HLKNLNLWZINREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-16-10-8-15(9-11-16)23-19(14-6-5-7-17(12-14)25-2)21-22-20(23)28-13-18(24)26-3/h5-12H,4,13H2,1-3H3.
What are the key properties of methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 399.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2521065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).