8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

C16H11Cl2N3O — CID 13105772

IUPAC8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)OCc1nncn1-2
InChIInChI=1S/C16H11Cl2N3O/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)22-8-15-20-19-9-21(14)15/h1-7,9,16H,8H2
InChIKeyHQPZAOVAMGFFLK-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.19
Rot. Bonds1

About 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (PubChem CID 13105772) has the molecular formula C16H11Cl2N3O and a molecular weight of 332.19 g/mol. Its IUPAC name is 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.

Molecular Properties

Compound Name8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
PubChem CID13105772
Molecular FormulaC16H11Cl2N3O
Molecular Weight332.19 g/mol
Exact Mass331.03
IUPAC Name8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESClc1ccc2c(c1)C(c1ccccc1Cl)OCc1nncn1-2
InChIInChI=1S/C16H11Cl2N3O/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)22-8-15-20-19-9-21(14)15/h1-7,9,16H,8H2
InChIKeyHQPZAOVAMGFFLK-UHFFFAOYSA-N
XLogP4.19
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine with MolForge

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Related Compounds

8-chloro-6-(2-chlorophenyl)-1-(pyrrolidin-1-ylmethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 13105802
(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 71084502
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-yl]acetaldehyde
CID 57219566
(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)carbamic acid
CID 138688385
(2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetic acid
CID 10386598
ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
CID 10862982
1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456042
(2S)-2-(2-chlorophenyl)oxirane
CID 12561900
7-(2-chlorophenyl)-13-methyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
CID 18917646
6-chloro-4-phenyl-[1,2,4]triazolo[4,3-a]indol-4-ol
CID 24973842
1,2-dichlorobenzene;1,2,4-trichlorobenzene
CID 161216251
(4R)-6-chloro-2-(2-chlorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945093

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The IUPAC name of 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (CID 13105772) is 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.
What is the SMILES notation for 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The canonical SMILES for 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is Clc1ccc2c(c1)C(c1ccccc1Cl)OCc1nncn1-2.
What is the InChIKey of 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The InChIKey is HQPZAOVAMGFFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O/c17-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)18)22-8-15-20-19-9-21(14)15/h1-7,9,16H,8H2.
What are the key properties of 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine has a molecular weight of 332.19 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-chlorophenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is sourced from PubChem (CID 13105772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).