ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate

C21H18N4O3 — CID 71627496

IUPACethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)noc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H18N4O3/c1-2-27-21(26)18-19(16-11-7-4-8-12-16)23-28-20(18)17-14-25(24-22-17)13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3
InChIKeyNMHYCUBJFCVYGH-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.83
Rot. Bonds6

About ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate

ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 71627496) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID71627496
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Nameethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)noc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H18N4O3/c1-2-27-21(26)18-19(16-11-7-4-8-12-16)23-28-20(18)17-14-25(24-22-17)13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3
InChIKeyNMHYCUBJFCVYGH-UHFFFAOYSA-N
XLogP3.83
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[1-(4-chlorophenyl)triazol-4-yl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71627503
ethyl 3-(4-chlorophenyl)-5-phenyl-1,2-oxazole-4-carboxylate
CID 131867124
ethyl 3-phenyl-5-(3-phenyl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094776
ethyl 3-phenyl-5-(3-pyridin-2-yl-1,2-oxazol-4-yl)-1,2-oxazole-4-carboxylate
CID 139094775
ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 23236715
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
ethyl 3-benzyl-5-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-methylsulfanylimidazole-4-carboxylate
CID 59303123
ethyl 5-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71266194
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
diethyl 2-(1-benzyltriazol-4-yl)propanedioate
CID 134946268
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276
ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 131868454

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate (CID 71627496) is ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)noc1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is NMHYCUBJFCVYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-2-27-21(26)18-19(16-11-7-4-8-12-16)23-28-20(18)17-14-25(24-22-17)13-15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3.
What are the key properties of ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate?
ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-benzyltriazol-4-yl)-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 71627496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).