ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate

C22H24N4O4 — CID 57219052

IUPACethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-n2cnc(C)n2)c(C)c1CC
InChIInChI=1S/C22H24N4O4/c1-5-15-12(3)17(26-11-23-13(4)24-26)10-9-16(15)20(27)18-19(22(28)29-6-2)25-30-21(18)14-7-8-14/h9-11,14H,5-8H2,1-4H3
InChIKeyKIHNIBAGKRLWTJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.72
Rot. Bonds7

About ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate

ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate (PubChem CID 57219052) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate
PubChem CID57219052
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-n2cnc(C)n2)c(C)c1CC
InChIInChI=1S/C22H24N4O4/c1-5-15-12(3)17(26-11-23-13(4)24-26)10-9-16(15)20(27)18-19(22(28)29-6-2)25-30-21(18)14-7-8-14/h9-11,14H,5-8H2,1-4H3
InChIKeyKIHNIBAGKRLWTJ-UHFFFAOYSA-N
XLogP3.72
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate (CID 57219052) is ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C2CC2)c1C(=O)c1ccc(-n2cnc(C)n2)c(C)c1CC.
What is the InChIKey of ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate?
The InChIKey is KIHNIBAGKRLWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-5-15-12(3)17(26-11-23-13(4)24-26)10-9-16(15)20(27)18-19(22(28)29-6-2)25-30-21(18)14-7-8-14/h9-11,14H,5-8H2,1-4H3.
What are the key properties of ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate?
ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 57219052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).