ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate

C21H23N3O2 — CID 90439626

IUPACethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H23N3O2/c1-4-26-21(25)16(3)13-17-7-9-18(10-8-17)20-22-14-24(23-20)19-11-5-15(2)6-12-19/h5-12,14,16H,4,13H2,1-3H3
InChIKeyULYYIMPZDXPOHG-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.98
Rot. Bonds6

About ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate

ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate (PubChem CID 90439626) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
PubChem CID90439626
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)C(C)Cc1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H23N3O2/c1-4-26-21(25)16(3)13-17-7-9-18(10-8-17)20-22-14-24(23-20)19-11-5-15(2)6-12-19/h5-12,14,16H,4,13H2,1-3H3
InChIKeyULYYIMPZDXPOHG-UHFFFAOYSA-N
XLogP3.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate 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 ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate (CID 90439626) is ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate is CCOC(=O)C(C)Cc1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate?
The InChIKey is ULYYIMPZDXPOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-26-21(25)16(3)13-17-7-9-18(10-8-17)20-22-14-24(23-20)19-11-5-15(2)6-12-19/h5-12,14,16H,4,13H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate?
ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate has a molecular weight of 349.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 90439626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).