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

C23H21N3O3S — CID 40585574

IUPACethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C23H21N3O3S/c1-2-28-22(27)20-18(17-10-6-7-11-19(17)29-20)14-30-23-25-24-21(15-12-13-15)26(23)16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3
InChIKeyHRUZDDWAFKDMFW-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.36
Rot. Bonds7

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

ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 40585574) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID40585574
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Nameethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1CSc1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C23H21N3O3S/c1-2-28-22(27)20-18(17-10-6-7-11-19(17)29-20)14-30-23-25-24-21(15-12-13-15)26(23)16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3
InChIKeyHRUZDDWAFKDMFW-UHFFFAOYSA-N
XLogP5.36
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 3899180
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-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 33093664
ethyl 3-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 16542668
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 2105404
ethyl 3-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 55865992
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 40681597
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 40584492
ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 42950971

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 40585574) is ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1CSc1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is HRUZDDWAFKDMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-28-22(27)20-18(17-10-6-7-11-19(17)29-20)14-30-23-25-24-21(15-12-13-15)26(23)16-8-4-3-5-9-16/h3-11,15H,2,12-14H2,1H3.
What are the key properties of ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40585574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).