4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine

C20H18ClN5S — CID 70513155

IUPAC4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine
SMILESClc1ccc2c(c1)C=NCc1nnc(N3CCSC(c4ccccc4)C3)n1-2
InChIInChI=1S/C20H18ClN5S/c21-16-6-7-17-15(10-16)11-22-12-19-23-24-20(26(17)19)25-8-9-27-18(13-25)14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12-13H2
InChIKeyPVAKGNWWEHPMNZ-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.15
Rot. Bonds2

About 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine

4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine (PubChem CID 70513155) has the molecular formula C20H18ClN5S and a molecular weight of 395.92 g/mol. Its IUPAC name is 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine.

Molecular Properties

Compound Name4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine
PubChem CID70513155
Molecular FormulaC20H18ClN5S
Molecular Weight395.92 g/mol
Exact Mass395.10
IUPAC Name4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine
SMILESClc1ccc2c(c1)C=NCc1nnc(N3CCSC(c4ccccc4)C3)n1-2
InChIInChI=1S/C20H18ClN5S/c21-16-6-7-17-15(10-16)11-22-12-19-23-24-20(26(17)19)25-8-9-27-18(13-25)14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12-13H2
InChIKeyPVAKGNWWEHPMNZ-UHFFFAOYSA-N
XLogP4.15
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine 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

8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
CID 15651065
methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
CID 21441641
1'-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 175712191
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 70146486
8-chloro-3-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 151250042
8-chloro-4-methyl-1-(4-methylpiperazin-1-yl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12562512
(2R)-7-chloro-2-phenyl-1,2-dihydroimidazo[1,2-a]quinoline
CID 11265995
5-chloro-2-(2-methylthiomorpholin-4-yl)benzaldehyde
CID 114844566
4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629650
4-[4-(methylsulfonylmethyl)piperidin-1-yl]-6-(2-phenylthiomorpholin-4-yl)-1,3,5-triazin-2-amine
CID 167860847
2-phenyl-4-(7H-purin-6-yl)thiomorpholine
CID 75431449
1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine
CID 15651072

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine?
The IUPAC name of 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine (CID 70513155) is 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine.
What is the SMILES notation for 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine?
The canonical SMILES for 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine is Clc1ccc2c(c1)C=NCc1nnc(N3CCSC(c4ccccc4)C3)n1-2.
What is the InChIKey of 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine?
The InChIKey is PVAKGNWWEHPMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5S/c21-16-6-7-17-15(10-16)11-22-12-19-23-24-20(26(17)19)25-8-9-27-18(13-25)14-4-2-1-3-5-14/h1-7,10-11,18H,8-9,12-13H2.
What are the key properties of 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine?
4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine has a molecular weight of 395.92 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine is sourced from PubChem (CID 70513155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).