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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Related Compounds

tert-butyl 5-methyl-1-[(3-methyl-2-pyridinyl)methyl]triazole-4-carboxylate
CID 103112802
tert-butyl 5-methyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylate
CID 103112659
ethyl 1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-propyltriazole-4-carboxylate
CID 103106187
tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103112569
tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate
CID 103112596
tert-butyl 5-methyl-1-(oxan-4-ylmethyl)triazole-4-carboxylate
CID 103112752
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645125
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644240
ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate
CID 103104973
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
1-[1-(furan-2-ylmethyl)-5-methyltriazol-4-yl]ethanone
CID 71470002
ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate
CID 103104810

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).