(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C23H16N4O3S — CID 18277711

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C23H16N4O3S/c28-23(29-15-17-14-19(30-26-17)20-12-7-13-31-20)21-24-22(16-8-3-1-4-9-16)27(25-21)18-10-5-2-6-11-18/h1-14H,15H2
InChIKeyOOCJRXUZDUPUAN-UHFFFAOYSA-N
MW428.47 g/mol
LogP5.01
Rot. Bonds6

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 18277711) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID18277711
Molecular FormulaC23H16N4O3S
Molecular Weight428.47 g/mol
Exact Mass428.09
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(OCc1cc(-c2cccs2)on1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C23H16N4O3S/c28-23(29-15-17-14-19(30-26-17)20-12-7-13-31-20)21-24-22(16-8-3-1-4-9-16)27(25-21)18-10-5-2-6-11-18/h1-14H,15H2
InChIKeyOOCJRXUZDUPUAN-UHFFFAOYSA-N
XLogP5.01
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46435649
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
CID 8845331
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
CID 8650258
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate
CID 45497902
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985620
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 8973569
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55517663
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16577503
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-fluorobenzoate
CID 16870177

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 18277711) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is O=C(OCc1cc(-c2cccs2)on1)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is OOCJRXUZDUPUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c28-23(29-15-17-14-19(30-26-17)20-12-7-13-31-20)21-24-22(16-8-3-1-4-9-16)27(25-21)18-10-5-2-6-11-18/h1-14H,15H2.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 18277711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).