ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

C14H20N4O3 — CID 103105355

IUPACethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(C)C
InChIInChI=1S/C14H20N4O3/c1-6-20-14(19)12-13(8(2)3)18(17-16-12)7-11-15-9(4)10(5)21-11/h8H,6-7H2,1-5H3
InChIKeyWCGCNIGZEYSKAR-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.23
Rot. Bonds5

About ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105355) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105355
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Nameethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(C)C
InChIInChI=1S/C14H20N4O3/c1-6-20-14(19)12-13(8(2)3)18(17-16-12)7-11-15-9(4)10(5)21-11/h8H,6-7H2,1-5H3
InChIKeyWCGCNIGZEYSKAR-UHFFFAOYSA-N
XLogP2.23
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 103105355) is ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2nc(C)c(C)o2)c1C(C)C.
What is the InChIKey of ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is WCGCNIGZEYSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-6-20-14(19)12-13(8(2)3)18(17-16-12)7-11-15-9(4)10(5)21-11/h8H,6-7H2,1-5H3.
What are the key properties of ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).