4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole

C13H20N4O — CID 136548228

IUPAC4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole
SMILESCCc1noc(C)c1Cn1cnc(C(C)(C)C)n1
InChIInChI=1S/C13H20N4O/c1-6-11-10(9(2)18-16-11)7-17-8-14-12(15-17)13(3,4)5/h8H,6-7H2,1-5H3
InChIKeyVJJHVXVJDAFVIN-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.48
Rot. Bonds3

About 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole

4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole (PubChem CID 136548228) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole
PubChem CID136548228
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole
SMILESCCc1noc(C)c1Cn1cnc(C(C)(C)C)n1
InChIInChI=1S/C13H20N4O/c1-6-11-10(9(2)18-16-11)7-17-8-14-12(15-17)13(3,4)5/h8H,6-7H2,1-5H3
InChIKeyVJJHVXVJDAFVIN-UHFFFAOYSA-N
XLogP2.48
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole?
The IUPAC name of 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole (CID 136548228) is 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole.
What is the SMILES notation for 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole?
The canonical SMILES for 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole is CCc1noc(C)c1Cn1cnc(C(C)(C)C)n1.
What is the InChIKey of 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole?
The InChIKey is VJJHVXVJDAFVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-6-11-10(9(2)18-16-11)7-17-8-14-12(15-17)13(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole?
4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole has a molecular weight of 248.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1,2,4-triazol-1-yl)methyl]-3-ethyl-5-methyl-1,2-oxazole is sourced from PubChem (CID 136548228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).