4aH-1,2,3-benzotriazin-4-one

C7H5N3O — CID 57161328

IUPAC4aH-1,2,3-benzotriazin-4-one
SMILESO=C1N=NN=C2C=CC=CC12
InChIInChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-5H
InChIKeyQOLNUWQECRURQW-UHFFFAOYSA-N
MW147.14 g/mol
LogP1.08
Rot. Bonds

About 4aH-1,2,3-benzotriazin-4-one

4aH-1,2,3-benzotriazin-4-one (PubChem CID 57161328) has the molecular formula C7H5N3O and a molecular weight of 147.14 g/mol. Its IUPAC name is 4aH-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name4aH-1,2,3-benzotriazin-4-one
PubChem CID57161328
Molecular FormulaC7H5N3O
Molecular Weight147.14 g/mol
Exact Mass147.04
IUPAC Name4aH-1,2,3-benzotriazin-4-one
SMILESO=C1N=NN=C2C=CC=CC12
InChIInChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-5H
InChIKeyQOLNUWQECRURQW-UHFFFAOYSA-N
XLogP1.08
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4aH-1,2,3-benzotriazin-4-one?
The IUPAC name of 4aH-1,2,3-benzotriazin-4-one (CID 57161328) is 4aH-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 4aH-1,2,3-benzotriazin-4-one?
The canonical SMILES for 4aH-1,2,3-benzotriazin-4-one is O=C1N=NN=C2C=CC=CC12.
What is the InChIKey of 4aH-1,2,3-benzotriazin-4-one?
The InChIKey is QOLNUWQECRURQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-5H.
What are the key properties of 4aH-1,2,3-benzotriazin-4-one?
4aH-1,2,3-benzotriazin-4-one has a molecular weight of 147.14 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4aH-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 57161328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).