1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine

C19H19ClN4S — CID 15651072

IUPAC1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc2n1-c1cc(Cl)ccc1SC(c1ccccc1)C2
InChIInChI=1S/C19H19ClN4S/c1-23(2)12-19-22-21-18-11-17(13-6-4-3-5-7-13)25-16-9-8-14(20)10-15(16)24(18)19/h3-10,17H,11-12H2,1-2H3
InChIKeyHUNPJKPVVDTJMB-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.37
Rot. Bonds3

About 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine

1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine (PubChem CID 15651072) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine
PubChem CID15651072
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc2n1-c1cc(Cl)ccc1SC(c1ccccc1)C2
InChIInChI=1S/C19H19ClN4S/c1-23(2)12-19-22-21-18-11-17(13-6-4-3-5-7-13)25-16-9-8-14(20)10-15(16)24(18)19/h3-10,17H,11-12H2,1-2H3
InChIKeyHUNPJKPVVDTJMB-UHFFFAOYSA-N
XLogP4.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine?
The IUPAC name of 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) is 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine is CN(C)Cc1nnc2n1-c1cc(Cl)ccc1SC(c1ccccc1)C2.
What is the InChIKey of 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine?
The InChIKey is HUNPJKPVVDTJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-23(2)12-19-22-21-18-11-17(13-6-4-3-5-7-13)25-16-9-8-14(20)10-15(16)24(18)19/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine?
1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine has a molecular weight of 370.91 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 15651072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).