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

C23H22N4O3S — CID 50763825

IUPAC[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
SMILESCSc1cccc(-n2nnc(C(=O)OCc3nc(-c4ccccc4C)oc3C)c2C)c1
InChIInChI=1S/C23H22N4O3S/c1-14-8-5-6-11-19(14)22-24-20(16(3)30-22)13-29-23(28)21-15(2)27(26-25-21)17-9-7-10-18(12-17)31-4/h5-12H,13H2,1-4H3
InChIKeyGPGZGIVDXIPGMA-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.93
Rot. Bonds6

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

[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate (PubChem CID 50763825) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Name[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
PubChem CID50763825
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
SMILESCSc1cccc(-n2nnc(C(=O)OCc3nc(-c4ccccc4C)oc3C)c2C)c1
InChIInChI=1S/C23H22N4O3S/c1-14-8-5-6-11-19(14)22-24-20(16(3)30-22)13-29-23(28)21-15(2)27(26-25-21)17-9-7-10-18(12-17)31-4/h5-12H,13H2,1-4H3
InChIKeyGPGZGIVDXIPGMA-UHFFFAOYSA-N
XLogP4.93
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 27543120
[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 27372730
[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 50763839
methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate
CID 94068957
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585539
[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 50763867
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 42585457
[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 27371718
[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-bromo-3-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742819
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 5-methyl-1-(4-methylphenyl)triazole-4-carboxylate
CID 42585548
[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585707
[5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-yl]methyl 1-(4-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 42585708

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate?
The IUPAC name of [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate (CID 50763825) is [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate.
What is the SMILES notation for [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate?
The canonical SMILES for [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate is CSc1cccc(-n2nnc(C(=O)OCc3nc(-c4ccccc4C)oc3C)c2C)c1.
What is the InChIKey of [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate?
The InChIKey is GPGZGIVDXIPGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14-8-5-6-11-19(14)22-24-20(16(3)30-22)13-29-23(28)21-15(2)27(26-25-21)17-9-7-10-18(12-17)31-4/h5-12H,13H2,1-4H3.
What are the key properties of [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate?
[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 50763825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).