(6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C17H12Cl2N4OS — CID 7026889

IUPAC(6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1Cl)Nc1ccccc1-2
InChIInChI=1S/C17H12Cl2N4OS/c1-25-17-21-16-14(22-23-17)9-5-2-3-8-12(9)20-15(24-16)10-6-4-7-11(18)13(10)19/h2-8,15,20H,1H3/t15-/m0/s1
InChIKeyJYKYARJHUGAPKS-HNNXBMFYSA-N
MW391.28 g/mol
LogP5.07
Rot. Bonds2

About (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 7026889) has the molecular formula C17H12Cl2N4OS and a molecular weight of 391.28 g/mol. Its IUPAC name is (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID7026889
Molecular FormulaC17H12Cl2N4OS
Molecular Weight391.28 g/mol
Exact Mass390.01
IUPAC Name(6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1Cl)Nc1ccccc1-2
InChIInChI=1S/C17H12Cl2N4OS/c1-25-17-21-16-14(22-23-17)9-5-2-3-8-12(9)20-15(24-16)10-6-4-7-11(18)13(10)19/h2-8,15,20H,1H3/t15-/m0/s1
InChIKeyJYKYARJHUGAPKS-HNNXBMFYSA-N
XLogP5.07
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.28
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-(2-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403304
(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26367984
(6R)-6-(2-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401210
(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403901
(6S)-3-methylsulfanyl-6-pyridin-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401196
(6S)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403547
(6R)-3-methylsulfanyl-6-(2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406015
3-[(6S)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6923811
(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6549789
6-(4-tert-butylphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856252
(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401859
6-(5-methylfuran-2-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2848726

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 7026889) is (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1Cl)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is JYKYARJHUGAPKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12Cl2N4OS/c1-25-17-21-16-14(22-23-17)9-5-2-3-8-12(9)20-15(24-16)10-6-4-7-11(18)13(10)19/h2-8,15,20H,1H3/t15-/m0/s1.
What are the key properties of (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 391.28 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,3-dichlorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 7026889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).