methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate

C12H16N4O3 — CID 113257369

IUPACmethyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ncc(C(C)(C)C)o2)nn1
InChIInChI=1S/C12H16N4O3/c1-12(2,3)9-5-13-10(19-9)7-16-6-8(14-15-16)11(17)18-4/h5-6H,7H2,1-4H3
InChIKeyRQCSRTAMXBXNIQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.40
Rot. Bonds3

About methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate

methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate (PubChem CID 113257369) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
PubChem CID113257369
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Namemethyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ncc(C(C)(C)C)o2)nn1
InChIInChI=1S/C12H16N4O3/c1-12(2,3)9-5-13-10(19-9)7-16-6-8(14-15-16)11(17)18-4/h5-6H,7H2,1-4H3
InChIKeyRQCSRTAMXBXNIQ-UHFFFAOYSA-N
XLogP1.40
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581779
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55133640
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 62056298
[1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methanol
CID 62402220
1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carbaldehyde
CID 66214190
Methyl 1-[1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 75456952
Methyl 1-[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]triazole-4-carboxylate
CID 75506297
1-[1-[(5-Tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]ethanol
CID 81445215
Methyl 1-[1-[(5-methyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]triazole-4-carboxylate
CID 86791171
methyl 1-[(3S)-1-[(1S)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 97306701
methyl 1-[(3S)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 97306702
methyl 1-[(3R)-1-[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 98878496

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate (CID 113257369) is methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2ncc(C(C)(C)C)o2)nn1.
What is the InChIKey of methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is RQCSRTAMXBXNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2,3)9-5-13-10(19-9)7-16-6-8(14-15-16)11(17)18-4/h5-6H,7H2,1-4H3.
What are the key properties of methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate?
methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 113257369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).