9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione

C16H11ClN4O3 — CID 11405145

IUPAC9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione
SMILESCOc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIInChI=1S/C16H11ClN4O3/c1-24-11-5-2-9(3-6-11)14-15(22)20-13-8-10(17)4-7-12(13)18-16(23)21(20)19-14/h2-8H,1H3,(H,18,23)
InChIKeyZRRVSALMQDOQAX-UHFFFAOYSA-N
MW342.74 g/mol
LogP1.96
Rot. Bonds2

About 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione

9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione (PubChem CID 11405145) has the molecular formula C16H11ClN4O3 and a molecular weight of 342.74 g/mol. Its IUPAC name is 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione.

Molecular Properties

Compound Name9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione
PubChem CID11405145
Molecular FormulaC16H11ClN4O3
Molecular Weight342.74 g/mol
Exact Mass342.05
IUPAC Name9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione
SMILESCOc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIInChI=1S/C16H11ClN4O3/c1-24-11-5-2-9(3-6-11)14-15(22)20-13-8-10(17)4-7-12(13)18-16(23)21(20)19-14/h2-8H,1H3,(H,18,23)
InChIKeyZRRVSALMQDOQAX-UHFFFAOYSA-N
XLogP1.96
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione?
The IUPAC name of 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione (CID 11405145) is 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione.
What is the SMILES notation for 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione?
The canonical SMILES for 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione is COc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1.
What is the InChIKey of 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione?
The InChIKey is ZRRVSALMQDOQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3/c1-24-11-5-2-9(3-6-11)14-15(22)20-13-8-10(17)4-7-12(13)18-16(23)21(20)19-14/h2-8H,1H3,(H,18,23).
What are the key properties of 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione?
9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione has a molecular weight of 342.74 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(4-methoxyphenyl)-6H-triazolo[1,2-a][1,2,4]benzotriazine-1,5-dione is sourced from PubChem (CID 11405145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).