3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one

C14H15N5O2 — CID 47061647

IUPAC3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCC(C)(C)c1nc(Cn2nnc3ccccc3c2=O)no1
InChIInChI=1S/C14H15N5O2/c1-14(2,3)13-15-11(17-21-13)8-19-12(20)9-6-4-5-7-10(9)16-18-19/h4-7H,8H2,1-3H3
InChIKeyPJAAOAMUOPOFSY-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.52
Rot. Bonds2

About 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one

3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 47061647) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID47061647
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCC(C)(C)c1nc(Cn2nnc3ccccc3c2=O)no1
InChIInChI=1S/C14H15N5O2/c1-14(2,3)13-15-11(17-21-13)8-19-12(20)9-6-4-5-7-10(9)16-18-19/h4-7H,8H2,1-3H3
InChIKeyPJAAOAMUOPOFSY-UHFFFAOYSA-N
XLogP1.52
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one (CID 47061647) is 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one is CC(C)(C)c1nc(Cn2nnc3ccccc3c2=O)no1.
What is the InChIKey of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is PJAAOAMUOPOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-14(2,3)13-15-11(17-21-13)8-19-12(20)9-6-4-5-7-10(9)16-18-19/h4-7H,8H2,1-3H3.
What are the key properties of 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one?
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 285.31 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 47061647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).