10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one

C12H10ClN3O — CID 13066764

IUPAC10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one
SMILESCn1nc2n(c1=O)C=Cc1cccc(Cl)c1C2
InChIInChI=1S/C12H10ClN3O/c1-15-12(17)16-6-5-8-3-2-4-10(13)9(8)7-11(16)14-15/h2-6H,7H2,1H3
InChIKeyVEVWDBMALHSUOM-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.77
Rot. Bonds

About 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one

10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one (PubChem CID 13066764) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one.

Molecular Properties

Compound Name10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one
PubChem CID13066764
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one
SMILESCn1nc2n(c1=O)C=Cc1cccc(Cl)c1C2
InChIInChI=1S/C12H10ClN3O/c1-15-12(17)16-6-5-8-3-2-4-10(13)9(8)7-11(16)14-15/h2-6H,7H2,1H3
InChIKeyVEVWDBMALHSUOM-UHFFFAOYSA-N
XLogP1.77
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one?
The IUPAC name of 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one (CID 13066764) is 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one.
What is the SMILES notation for 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one?
The canonical SMILES for 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one is Cn1nc2n(c1=O)C=Cc1cccc(Cl)c1C2.
What is the InChIKey of 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one?
The InChIKey is VEVWDBMALHSUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-15-12(17)16-6-5-8-3-2-4-10(13)9(8)7-11(16)14-15/h2-6H,7H2,1H3.
What are the key properties of 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one?
10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one has a molecular weight of 247.69 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2-methyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepin-3-one is sourced from PubChem (CID 13066764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).