7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one

C12H12ClN3O — CID 21485025

IUPAC7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one
SMILESCn1nc2n(c1=O)CCc1c(Cl)cccc1C2
InChIInChI=1S/C12H12ClN3O/c1-15-12(17)16-6-5-9-8(7-11(16)14-15)3-2-4-10(9)13/h2-4H,5-7H2,1H3
InChIKeyJYWAPHSLHWGZIY-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.38
Rot. Bonds

About 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one

7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one (PubChem CID 21485025) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one.

Molecular Properties

Compound Name7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one
PubChem CID21485025
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one
SMILESCn1nc2n(c1=O)CCc1c(Cl)cccc1C2
InChIInChI=1S/C12H12ClN3O/c1-15-12(17)16-6-5-9-8(7-11(16)14-15)3-2-4-10(9)13/h2-4H,5-7H2,1H3
InChIKeyJYWAPHSLHWGZIY-UHFFFAOYSA-N
XLogP1.38
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 75526910
CID 75526910
CID 75526909
CID 75526909
CID 167496098
CID 167496098
CID 167496101
CID 167496101
CID 167496106
CID 167496106
CID 167496110
CID 167496110
CID 167496117
CID 167496117
CID 167496120
CID 167496120
CID 167496143
CID 167496143
CID 167496202
CID 167496202
CID 171482319
CID 171482319
CID 13066764
CID 13066764

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one?
The IUPAC name of 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one (CID 21485025) is 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one.
What is the SMILES notation for 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one?
The canonical SMILES for 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one is Cn1nc2n(c1=O)CCc1c(Cl)cccc1C2.
What is the InChIKey of 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one?
The InChIKey is JYWAPHSLHWGZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-15-12(17)16-6-5-9-8(7-11(16)14-15)3-2-4-10(9)13/h2-4H,5-7H2,1H3.
What are the key properties of 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one?
7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one has a molecular weight of 249.70 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-6,11-dihydro-5H-[1,2,4]triazolo[4,3-c][3]benzazepin-3-one is sourced from PubChem (CID 21485025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).