ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

C21H19FN4O4S — CID 33093664

IUPACethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C21H19FN4O4S/c1-2-28-20(27)19-16(15-5-3-4-6-17(15)30-19)12-31-21-25-24-18(26(21)23)11-29-14-9-7-13(22)8-10-14/h3-10H,2,11-12,23H2,1H3
InChIKeyFRBSFKXPLXLTTQ-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.93
Rot. Bonds8

About ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 33093664) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID33093664
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Nameethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(COc2ccc(F)cc2)n1N
InChIInChI=1S/C21H19FN4O4S/c1-2-28-20(27)19-16(15-5-3-4-6-17(15)30-19)12-31-21-25-24-18(26(21)23)11-29-14-9-7-13(22)8-10-14/h3-10H,2,11-12,23H2,1H3
InChIKeyFRBSFKXPLXLTTQ-UHFFFAOYSA-N
XLogP3.93
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 3-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8628628
ethyl 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 2120241
3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 40585574
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
ethyl 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 3899180
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 46640513
ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 18079432
4-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 27093780
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 134003451
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46544844

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 33093664) is ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnc(COc2ccc(F)cc2)n1N.
What is the InChIKey of ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is FRBSFKXPLXLTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-2-28-20(27)19-16(15-5-3-4-6-17(15)30-19)12-31-21-25-24-18(26(21)23)11-29-14-9-7-13(22)8-10-14/h3-10H,2,11-12,23H2,1H3.
What are the key properties of ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 33093664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).