3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine

C13H8ClN3O2S — CID 56612765

IUPAC3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine
SMILESO=S(=O)(c1ccccc1)c1nnc2cc(Cl)ccc2n1
InChIInChI=1S/C13H8ClN3O2S/c14-9-6-7-11-12(8-9)16-17-13(15-11)20(18,19)10-4-2-1-3-5-10/h1-8H
InChIKeyGEQRADQMINMFRG-UHFFFAOYSA-N
MW305.75 g/mol
LogP2.51
Rot. Bonds2

About 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine

3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine (PubChem CID 56612765) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine
PubChem CID56612765
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine
SMILESO=S(=O)(c1ccccc1)c1nnc2cc(Cl)ccc2n1
InChIInChI=1S/C13H8ClN3O2S/c14-9-6-7-11-12(8-9)16-17-13(15-11)20(18,19)10-4-2-1-3-5-10/h1-8H
InChIKeyGEQRADQMINMFRG-UHFFFAOYSA-N
XLogP2.51
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine?
The IUPAC name of 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine (CID 56612765) is 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine.
What is the SMILES notation for 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine?
The canonical SMILES for 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine is O=S(=O)(c1ccccc1)c1nnc2cc(Cl)ccc2n1.
What is the InChIKey of 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine?
The InChIKey is GEQRADQMINMFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c14-9-6-7-11-12(8-9)16-17-13(15-11)20(18,19)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine?
3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine has a molecular weight of 305.75 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine is sourced from PubChem (CID 56612765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).