ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate

C20H15ClN4O3 — CID 71627503

IUPACethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)noc1-c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C20H15ClN4O3/c1-2-27-20(26)17-18(13-6-4-3-5-7-13)23-28-19(17)16-12-25(24-22-16)15-10-8-14(21)9-11-15/h3-12H,2H2,1H3
InChIKeyIUUNPBAMRAWLBK-UHFFFAOYSA-N
MW394.82 g/mol
LogP4.42
Rot. Bonds5

About ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate

ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 71627503) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID71627503
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Nameethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)noc1-c1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C20H15ClN4O3/c1-2-27-20(26)17-18(13-6-4-3-5-7-13)23-28-19(17)16-12-25(24-22-16)15-10-8-14(21)9-11-15/h3-12H,2H2,1H3
InChIKeyIUUNPBAMRAWLBK-UHFFFAOYSA-N
XLogP4.42
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627496
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate
CID 139227987
ethyl 3-phenyl-5-(3-phenyl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094776
ethyl 3-(4-chlorophenyl)-5-(phenoxycarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742877
ethyl 3-phenyl-5-(3-pyridin-2-yl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094775
ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 131868454
ethyl 3-(4-chlorophenyl)-5-(propanoylamino)-1,2-oxazole-4-carboxylate
CID 108742866
ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 23236715
ethyl 5-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71266194
ethyl 3-(4-chlorophenyl)-5-[[2-(4-methylphenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108742922
ethyl 5-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108765229

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate (CID 71627503) is ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)noc1-c1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is IUUNPBAMRAWLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c1-2-27-20(26)17-18(13-6-4-3-5-7-13)23-28-19(17)16-12-25(24-22-16)15-10-8-14(21)9-11-15/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate?
ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 394.82 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 71627503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).