methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate

C21H19N3O4 — CID 132603703

IUPACmethyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(-c2ccccc2OC(C)=O)nnn1Cc1ccccc1
InChIInChI=1S/C21H19N3O4/c1-15(25)28-19-11-7-6-10-17(19)21-18(12-13-20(26)27-2)24(23-22-21)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3/b13-12+
InChIKeySQEQLQXKAGMYQZ-OUKQBFOZSA-N
MW377.40 g/mol
LogP3.10
Rot. Bonds6

About methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate

methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate (PubChem CID 132603703) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate
PubChem CID132603703
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(-c2ccccc2OC(C)=O)nnn1Cc1ccccc1
InChIInChI=1S/C21H19N3O4/c1-15(25)28-19-11-7-6-10-17(19)21-18(12-13-20(26)27-2)24(23-22-21)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3/b13-12+
InChIKeySQEQLQXKAGMYQZ-OUKQBFOZSA-N
XLogP3.10
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate (CID 132603703) is methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate is COC(=O)/C=C/c1c(-c2ccccc2OC(C)=O)nnn1Cc1ccccc1.
What is the InChIKey of methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate?
The InChIKey is SQEQLQXKAGMYQZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-15(25)28-19-11-7-6-10-17(19)21-18(12-13-20(26)27-2)24(23-22-21)14-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3/b13-12+.
What are the key properties of methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate?
methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate has a molecular weight of 377.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(2-acetyloxyphenyl)-3-benzyltriazol-4-yl]prop-2-enoate is sourced from PubChem (CID 132603703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).