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

C13H18N4O3 — CID 103105335

IUPACethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncoc2C)c1C(C)C
InChIInChI=1S/C13H18N4O3/c1-5-19-13(18)11-12(8(2)3)17(16-15-11)6-10-9(4)20-7-14-10/h7-8H,5-6H2,1-4H3
InChIKeyFXKFGPKPLWSDRC-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.92
Rot. Bonds5

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

ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 103105335) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID103105335
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Nameethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncoc2C)c1C(C)C
InChIInChI=1S/C13H18N4O3/c1-5-19-13(18)11-12(8(2)3)17(16-15-11)6-10-9(4)20-7-14-10/h7-8H,5-6H2,1-4H3
InChIKeyFXKFGPKPLWSDRC-UHFFFAOYSA-N
XLogP1.92
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102644967
Ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104735
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62055033
5-Tert-butyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 62059300
5-Ethyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952407
1-[(5-Methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 81952408
1-[(5-Methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 81952430
5-Cyclopropyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952452
5-Tert-butyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
CID 81952725
Methyl 5-(2-methoxy-2-oxoethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102643134
Methyl 5-(methoxymethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 102643720
Methyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644030

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 103105335) is ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ncoc2C)c1C(C)C.
What is the InChIKey of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is FXKFGPKPLWSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-5-19-13(18)11-12(8(2)3)17(16-15-11)6-10-9(4)20-7-14-10/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103105335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).