3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one

C20H19N3O2 — CID 163368271

IUPAC3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one
SMILESCC(c1cc2ccccc2o1)C(C)(C)n1nnc2ccccc2c1=O
InChIInChI=1S/C20H19N3O2/c1-13(18-12-14-8-4-7-11-17(14)25-18)20(2,3)23-19(24)15-9-5-6-10-16(15)21-22-23/h4-13H,1-3H3
InChIKeyPEUYXPDJVSMGJH-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.08
Rot. Bonds3

About 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one

3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one (PubChem CID 163368271) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one
PubChem CID163368271
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one
SMILESCC(c1cc2ccccc2o1)C(C)(C)n1nnc2ccccc2c1=O
InChIInChI=1S/C20H19N3O2/c1-13(18-12-14-8-4-7-11-17(14)25-18)20(2,3)23-19(24)15-9-5-6-10-16(15)21-22-23/h4-13H,1-3H3
InChIKeyPEUYXPDJVSMGJH-UHFFFAOYSA-N
XLogP4.08
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
CID 104523257
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 46551064
3-propan-2-yloxy-1,2,3-benzotriazin-4-one
CID 58235374
2-[2-tert-butyl-3,3-dimethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]-2-[2-(5-hydroxy-1-benzofuran-2-yl)-2-oxoethyl]propanedioic acid
CID 129072057
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
3-bromo-1,2,3-benzotriazin-4-one
CID 141391394
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 65247442
3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
CID 64995063
2-[(1S)-1-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136847829
3-[[4-(2-oxochromen-3-yl)-1-phenylimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4737790

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one (CID 163368271) is 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one is CC(c1cc2ccccc2o1)C(C)(C)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is PEUYXPDJVSMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13(18-12-14-8-4-7-11-17(14)25-18)20(2,3)23-19(24)15-9-5-6-10-16(15)21-22-23/h4-13H,1-3H3.
What are the key properties of 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one?
3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 333.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)-2-methylbutan-2-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 163368271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).