8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one

C26H19N3O2 — CID 53495488

IUPAC8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one
SMILESCOc1cccc(-c2c3n(-c4ccccc4)nc(-c4ccccc4)nc-3ccc2=O)c1
InChIInChI=1S/C26H19N3O2/c1-31-21-14-8-11-19(17-21)24-23(30)16-15-22-25(24)29(20-12-6-3-7-13-20)28-26(27-22)18-9-4-2-5-10-18/h2-17H,1H3
InChIKeyQVHZKPQUIKXORE-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.07
Rot. Bonds4

About 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one

8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one (PubChem CID 53495488) has the molecular formula C26H19N3O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one
PubChem CID53495488
Molecular FormulaC26H19N3O2
Molecular Weight405.46 g/mol
Exact Mass405.15
IUPAC Name8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one
SMILESCOc1cccc(-c2c3n(-c4ccccc4)nc(-c4ccccc4)nc-3ccc2=O)c1
InChIInChI=1S/C26H19N3O2/c1-31-21-14-8-11-19(17-21)24-23(30)16-15-22-25(24)29(20-12-6-3-7-13-20)28-26(27-22)18-9-4-2-5-10-18/h2-17H,1H3
InChIKeyQVHZKPQUIKXORE-UHFFFAOYSA-N
XLogP5.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one?
The IUPAC name of 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one (CID 53495488) is 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one.
What is the SMILES notation for 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one?
The canonical SMILES for 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one is COc1cccc(-c2c3n(-c4ccccc4)nc(-c4ccccc4)nc-3ccc2=O)c1.
What is the InChIKey of 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one?
The InChIKey is QVHZKPQUIKXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2/c1-31-21-14-8-11-19(17-21)24-23(30)16-15-22-25(24)29(20-12-6-3-7-13-20)28-26(27-22)18-9-4-2-5-10-18/h2-17H,1H3.
What are the key properties of 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one?
8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one has a molecular weight of 405.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-1,3-diphenyl-1,2,4-benzotriazin-7-one is sourced from PubChem (CID 53495488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).