3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one

C14H10BrN3O — CID 1251346

IUPAC3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3O/c15-11-7-5-10(6-8-11)9-18-14(19)12-3-1-2-4-13(12)16-17-18/h1-8H,9H2
InChIKeyJIZZSZQWOLHSPY-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.60
Rot. Bonds2

About 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one

3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 1251346) has the molecular formula C14H10BrN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID1251346
Molecular FormulaC14H10BrN3O
Molecular Weight316.16 g/mol
Exact Mass315.00
IUPAC Name3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3O/c15-11-7-5-10(6-8-11)9-18-14(19)12-3-1-2-4-13(12)16-17-18/h1-8H,9H2
InChIKeyJIZZSZQWOLHSPY-UHFFFAOYSA-N
XLogP2.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one (CID 1251346) is 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1Cc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is JIZZSZQWOLHSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O/c15-11-7-5-10(6-8-11)9-18-14(19)12-3-1-2-4-13(12)16-17-18/h1-8H,9H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one?
3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 316.16 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 1251346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).