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

C21H19N3O3 — CID 56528731

IUPACethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1Cn1nc(C)nc1-c1ccccc1
InChIInChI=1S/C21H19N3O3/c1-3-26-21(25)19-17(16-11-7-8-12-18(16)27-19)13-24-20(22-14(2)23-24)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3
InChIKeyCUNNXZGFAFGWFU-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.22
Rot. Bonds5

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

ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate (PubChem CID 56528731) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate
PubChem CID56528731
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Nameethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1Cn1nc(C)nc1-c1ccccc1
InChIInChI=1S/C21H19N3O3/c1-3-26-21(25)19-17(16-11-7-8-12-18(16)27-19)13-24-20(22-14(2)23-24)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3
InChIKeyCUNNXZGFAFGWFU-UHFFFAOYSA-N
XLogP4.22
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate (CID 56528731) is ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1Cn1nc(C)nc1-c1ccccc1.
What is the InChIKey of ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate?
The InChIKey is CUNNXZGFAFGWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-3-26-21(25)19-17(16-11-7-8-12-18(16)27-19)13-24-20(22-14(2)23-24)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate?
ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 56528731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).