2-tert-butyl-1,2,4-benzotriazin-3-one

C11H13N3O — CID 11447027

IUPAC2-tert-butyl-1,2,4-benzotriazin-3-one
SMILESCC(C)(C)n1nc2ccccc2nc1=O
InChIInChI=1S/C11H13N3O/c1-11(2,3)14-10(15)12-8-6-4-5-7-9(8)13-14/h4-7H,1-3H3
InChIKeyXVHGKZFDSVECEK-UHFFFAOYSA-N
MW203.25 g/mol
LogP1.55
Rot. Bonds

About 2-tert-butyl-1,2,4-benzotriazin-3-one

2-tert-butyl-1,2,4-benzotriazin-3-one (PubChem CID 11447027) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 2-tert-butyl-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,2,4-benzotriazin-3-one
PubChem CID11447027
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name2-tert-butyl-1,2,4-benzotriazin-3-one
SMILESCC(C)(C)n1nc2ccccc2nc1=O
InChIInChI=1S/C11H13N3O/c1-11(2,3)14-10(15)12-8-6-4-5-7-9(8)13-14/h4-7H,1-3H3
InChIKeyXVHGKZFDSVECEK-UHFFFAOYSA-N
XLogP1.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,2,4-benzotriazin-3-one?
The IUPAC name of 2-tert-butyl-1,2,4-benzotriazin-3-one (CID 11447027) is 2-tert-butyl-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 2-tert-butyl-1,2,4-benzotriazin-3-one?
The canonical SMILES for 2-tert-butyl-1,2,4-benzotriazin-3-one is CC(C)(C)n1nc2ccccc2nc1=O.
What is the InChIKey of 2-tert-butyl-1,2,4-benzotriazin-3-one?
The InChIKey is XVHGKZFDSVECEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-11(2,3)14-10(15)12-8-6-4-5-7-9(8)13-14/h4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,2,4-benzotriazin-3-one?
2-tert-butyl-1,2,4-benzotriazin-3-one has a molecular weight of 203.25 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 11447027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).