ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

C21H19N3O4S — CID 18079432

IUPACethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H19N3O4S/c1-3-27-20(25)18-16(15-6-4-5-7-17(15)28-18)12-29-21-22-19(23-24-21)13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,22,23,24)
InChIKeyKLUWTMDUKOYPLV-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.70
Rot. Bonds7

About ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 18079432) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID18079432
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Nameethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C21H19N3O4S/c1-3-27-20(25)18-16(15-6-4-5-7-17(15)28-18)12-29-21-22-19(23-24-21)13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,22,23,24)
InChIKeyKLUWTMDUKOYPLV-UHFFFAOYSA-N
XLogP4.70
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2120241
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55865992
ethyl 5-methoxy-3-(pyridin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 844595
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128
ethyl 3-[(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33228357
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
CID 63581845
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 17396320
ethyl 3-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 135780549
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7961098
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 18079432) is ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1n[nH]c(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is KLUWTMDUKOYPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-3-27-20(25)18-16(15-6-4-5-7-17(15)28-18)12-29-21-22-19(23-24-21)13-8-10-14(26-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18079432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).