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

C11H15N5O2 — CID 146144037

IUPAC1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide
SMILESCC(C)(C)c1coc(Cn2cc(C(N)=O)nn2)n1
InChIInChI=1S/C11H15N5O2/c1-11(2,3)8-6-18-9(13-8)5-16-4-7(10(12)17)14-15-16/h4,6H,5H2,1-3H3,(H2,12,17)
InChIKeyNXXUUJPTZPCZSD-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.71
Rot. Bonds3

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

1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide (PubChem CID 146144037) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide
PubChem CID146144037
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide
SMILESCC(C)(C)c1coc(Cn2cc(C(N)=O)nn2)n1
InChIInChI=1S/C11H15N5O2/c1-11(2,3)8-6-18-9(13-8)5-16-4-7(10(12)17)14-15-16/h4,6H,5H2,1-3H3,(H2,12,17)
InChIKeyNXXUUJPTZPCZSD-UHFFFAOYSA-N
XLogP0.71
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide (CID 146144037) is 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide is CC(C)(C)c1coc(Cn2cc(C(N)=O)nn2)n1.
What is the InChIKey of 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide?
The InChIKey is NXXUUJPTZPCZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-11(2,3)8-6-18-9(13-8)5-16-4-7(10(12)17)14-15-16/h4,6H,5H2,1-3H3,(H2,12,17).
What are the key properties of 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide?
1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide has a molecular weight of 249.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 146144037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).