methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate

C22H23N3O2 — CID 118468130

IUPACmethyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate
SMILESC=Cc1c(C(=O)OC)cc(Cc2ccc(-c3cn(C)nn3)cc2)c(C)c1C
InChIInChI=1S/C22H23N3O2/c1-6-19-15(3)14(2)18(12-20(19)22(26)27-5)11-16-7-9-17(10-8-16)21-13-25(4)24-23-21/h6-10,12-13H,1,11H2,2-5H3
InChIKeyYDYRDVGVVMUPCA-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate

methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate (PubChem CID 118468130) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate
PubChem CID118468130
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Namemethyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate
SMILESC=Cc1c(C(=O)OC)cc(Cc2ccc(-c3cn(C)nn3)cc2)c(C)c1C
InChIInChI=1S/C22H23N3O2/c1-6-19-15(3)14(2)18(12-20(19)22(26)27-5)11-16-7-9-17(10-8-16)21-13-25(4)24-23-21/h6-10,12-13H,1,11H2,2-5H3
InChIKeyYDYRDVGVVMUPCA-UHFFFAOYSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate?
The IUPAC name of methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate (CID 118468130) is methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate.
What is the SMILES notation for methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate?
The canonical SMILES for methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate is C=Cc1c(C(=O)OC)cc(Cc2ccc(-c3cn(C)nn3)cc2)c(C)c1C.
What is the InChIKey of methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate?
The InChIKey is YDYRDVGVVMUPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-6-19-15(3)14(2)18(12-20(19)22(26)27-5)11-16-7-9-17(10-8-16)21-13-25(4)24-23-21/h6-10,12-13H,1,11H2,2-5H3.
What are the key properties of methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate?
methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate has a molecular weight of 361.45 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenyl-3,4-dimethyl-5-[[4-(1-methyltriazol-4-yl)phenyl]methyl]benzoate is sourced from PubChem (CID 118468130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).