[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C21H18ClN5O3 — CID 121020838

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(Cl)cc4)no3)c2C)cc1C
InChIInChI=1S/C21H18ClN5O3/c1-12-4-9-17(10-13(12)2)27-14(3)19(24-26-27)21(28)29-11-18-23-20(25-30-18)15-5-7-16(22)8-6-15/h4-10H,11H2,1-3H3
InChIKeyVXIVWIGFQVTIED-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.25
Rot. Bonds5

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 121020838) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID121020838
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(Cl)cc4)no3)c2C)cc1C
InChIInChI=1S/C21H18ClN5O3/c1-12-4-9-17(10-13(12)2)27-14(3)19(24-26-27)21(28)29-11-18-23-20(25-30-18)15-5-7-16(22)8-6-15/h4-10H,11H2,1-3H3
InChIKeyVXIVWIGFQVTIED-UHFFFAOYSA-N
XLogP4.25
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate with MolForge

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 34278244
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16571689
(4-chlorophenyl)methyl 1-(4-ethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763975
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-methylpyrazole-4-carboxylate
CID 40767451
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 42585457
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
(3-methylphenyl)methyl 1-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 42585510
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 121020838) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(Cl)cc4)no3)c2C)cc1C.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is VXIVWIGFQVTIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-12-4-9-17(10-13(12)2)27-14(3)19(24-26-27)21(28)29-11-18-23-20(25-30-18)15-5-7-16(22)8-6-15/h4-10H,11H2,1-3H3.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 423.86 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 121020838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).