5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C23H20N6O2 — CID 50838187

IUPAC5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3nnn(Cc4nc(-c5ccccc5)oc4C)c3C)n2)cc1
InChIInChI=1S/C23H20N6O2/c1-14-9-11-17(12-10-14)21-25-23(31-27-21)20-15(2)29(28-26-20)13-19-16(3)30-22(24-19)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3
InChIKeyRLRQETHRJVEXLR-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.62
Rot. Bonds5

About 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 50838187) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID50838187
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(-c3nnn(Cc4nc(-c5ccccc5)oc4C)c3C)n2)cc1
InChIInChI=1S/C23H20N6O2/c1-14-9-11-17(12-10-14)21-25-23(31-27-21)20-15(2)29(28-26-20)13-19-16(3)30-22(24-19)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3
InChIKeyRLRQETHRJVEXLR-UHFFFAOYSA-N
XLogP4.62
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 50838067
3-(3-methoxy-4-propan-2-yloxyphenyl)-5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-1,2,4-oxadiazole
CID 50838051
3-(3,5-dimethoxyphenyl)-5-[1-[[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazol-4-yl]-1,2,4-oxadiazole
CID 50838040
3-(4-methylphenyl)-5-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-oxadiazole
CID 17015661
N-(2,6-dimethylphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 42585949
3-benzyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 94943137
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 20937970
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-phenyltriazol-4-amine
CID 20904427
5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole
CID 20937913
4-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]benzamide
CID 20955421
3-[5-amino-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]propan-1-ol
CID 82211677
3-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 82207947

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 50838187) is 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(-c3nnn(Cc4nc(-c5ccccc5)oc4C)c3C)n2)cc1.
What is the InChIKey of 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is RLRQETHRJVEXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-14-9-11-17(12-10-14)21-25-23(31-27-21)20-15(2)29(28-26-20)13-19-16(3)30-22(24-19)18-7-5-4-6-8-18/h4-12H,13H2,1-3H3.
What are the key properties of 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 412.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50838187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).