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

C13H18N4O3 — CID 103112684

IUPACtert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
SMILESCc1ocnc1Cn1nnc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H18N4O3/c1-8-11(12(18)20-13(3,4)5)15-16-17(8)6-10-9(2)19-7-14-10/h7H,6H2,1-5H3
InChIKeyCMUVPCNBZUQZTQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.89
Rot. Bonds3

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

tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate (PubChem CID 103112684) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
PubChem CID103112684
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Nametert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate
SMILESCc1ocnc1Cn1nnc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H18N4O3/c1-8-11(12(18)20-13(3,4)5)15-16-17(8)6-10-9(2)19-7-14-10/h7H,6H2,1-5H3
InChIKeyCMUVPCNBZUQZTQ-UHFFFAOYSA-N
XLogP1.89
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate (CID 103112684) is tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate is Cc1ocnc1Cn1nnc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
The InChIKey is CMUVPCNBZUQZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8-11(12(18)20-13(3,4)5)15-16-17(8)6-10-9(2)19-7-14-10/h7H,6H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate?
tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103112684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).