5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione

C9H6ClN5O2 — CID 102168487

IUPAC5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione
SMILESNc1nc2ccc(Cl)cc2n2c(=O)[nH]c(=O)n12
InChIInChI=1S/C9H6ClN5O2/c10-4-1-2-5-6(3-4)14-8(16)13-9(17)15(14)7(11)12-5/h1-3H,(H2,11,12)(H,13,16,17)
InChIKeyUZFGJNMHYIQDFH-UHFFFAOYSA-N
MW251.63 g/mol
LogP-0.13
Rot. Bonds

About 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione

5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione (PubChem CID 102168487) has the molecular formula C9H6ClN5O2 and a molecular weight of 251.63 g/mol. Its IUPAC name is 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione.

Molecular Properties

Compound Name5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione
PubChem CID102168487
Molecular FormulaC9H6ClN5O2
Molecular Weight251.63 g/mol
Exact Mass251.02
IUPAC Name5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione
SMILESNc1nc2ccc(Cl)cc2n2c(=O)[nH]c(=O)n12
InChIInChI=1S/C9H6ClN5O2/c10-4-1-2-5-6(3-4)14-8(16)13-9(17)15(14)7(11)12-5/h1-3H,(H2,11,12)(H,13,16,17)
InChIKeyUZFGJNMHYIQDFH-UHFFFAOYSA-N
XLogP-0.13
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.63
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione?
The IUPAC name of 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione (CID 102168487) is 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione.
What is the SMILES notation for 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione?
The canonical SMILES for 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione is Nc1nc2ccc(Cl)cc2n2c(=O)[nH]c(=O)n12.
What is the InChIKey of 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione?
The InChIKey is UZFGJNMHYIQDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5O2/c10-4-1-2-5-6(3-4)14-8(16)13-9(17)15(14)7(11)12-5/h1-3H,(H2,11,12)(H,13,16,17).
What are the key properties of 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione?
5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione has a molecular weight of 251.63 g/mol, XLogP of -0.13, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-9-chloro-[1,2,4]triazolo[1,2-a][1,2,4]benzotriazine-1,3-dione is sourced from PubChem (CID 102168487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).