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

C28H26Cl2N6S — CID 70146486

IUPAC8-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
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.Cl.c1ccc(C2CN3CCSC3=N2)cc1
InChIInChI=1S/C17H13ClN4.C11H12N2S.ClH/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16;1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h2-9H,10H2,1H3;1-5,10H,6-8H2;1H
InChIKeyOBBAQZMUCHLWQA-UHFFFAOYSA-N
MW549.53 g/mol
LogP6.15
Rot. Bonds2

About 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

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 (PubChem CID 70146486) has the molecular formula C28H26Cl2N6S and a molecular weight of 549.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID70146486
Molecular FormulaC28H26Cl2N6S
Molecular Weight549.53 g/mol
Exact Mass548.13
IUPAC Name8-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
SMILESCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.Cl.c1ccc(C2CN3CCSC3=N2)cc1
InChIInChI=1S/C17H13ClN4.C11H12N2S.ClH/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16;1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h2-9H,10H2,1H3;1-5,10H,6-8H2;1H
InChIKeyOBBAQZMUCHLWQA-UHFFFAOYSA-N
XLogP6.15
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.Cl.c1ccc(C2CN3CCSC3=N2)cc1.
What is the InChIKey of 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?
The InChIKey is OBBAQZMUCHLWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4.C11H12N2S.ClH/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16;1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h2-9H,10H2,1H3;1-5,10H,6-8H2;1H.
What are the key properties of 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?
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 has a molecular weight of 549.53 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70146486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).