[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate

C23H21ClN4O3 — CID 42585457

IUPAC[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(Cl)c4)c3C)c(C)o2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-13-5-8-17(9-6-13)22-25-20(16(4)31-22)12-30-23(29)21-15(3)28(27-26-21)18-10-7-14(2)19(24)11-18/h5-11H,12H2,1-4H3
InChIKeyJEHPFEOTFZVGOC-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.17
Rot. Bonds5

About [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate

[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 42585457) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID42585457
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(Cl)c4)c3C)c(C)o2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-13-5-8-17(9-6-13)22-25-20(16(4)31-22)12-30-23(29)21-15(3)28(27-26-21)18-10-7-14(2)19(24)11-18/h5-11H,12H2,1-4H3
InChIKeyJEHPFEOTFZVGOC-UHFFFAOYSA-N
XLogP5.17
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585539
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585548
(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742885
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27543120
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585707
[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 27371718
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(2-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27374068
[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585708
[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 27372730
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 50763825
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate (CID 42585457) is [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(Cl)c4)c3C)c(C)o2)cc1.
What is the InChIKey of [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is JEHPFEOTFZVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-13-5-8-17(9-6-13)22-25-20(16(4)31-22)12-30-23(29)21-15(3)28(27-26-21)18-10-7-14(2)19(24)11-18/h5-11H,12H2,1-4H3.
What are the key properties of [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate?
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 436.90 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 42585457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).