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

C22H21N3O3S — CID 4794984

IUPACethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C22H21N3O3S/c1-3-27-21(26)20-17(16-11-7-8-12-18(16)28-20)14-29-22-24-23-19(25(22)2)13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3
InChIKeyOQQASIBLQBOPDU-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.62
Rot. Bonds7

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

ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 4794984) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID4794984
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Nameethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C22H21N3O3S/c1-3-27-21(26)20-17(16-11-7-8-12-18(16)28-20)14-29-22-24-23-19(25(22)2)13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3
InChIKeyOQQASIBLQBOPDU-UHFFFAOYSA-N
XLogP4.62
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 4794984) is ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnc(Cc2ccccc2)n1C.
What is the InChIKey of ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is OQQASIBLQBOPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-3-27-21(26)20-17(16-11-7-8-12-18(16)28-20)14-29-22-24-23-19(25(22)2)13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4794984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).