8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

C19H19BrN4O2S — CID 70979132

IUPAC8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc(S(C)(=O)=O)cc1)CC2C
InChIInChI=1S/C19H19BrN4O2S/c1-12-11-23(15-5-7-16(8-6-15)27(3,25)26)18-10-14(20)4-9-17(18)24-13(2)21-22-19(12)24/h4-10,12H,11H2,1-3H3
InChIKeyNWMAQRAQTOBTPB-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.00
Rot. Bonds2

About 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine

8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (PubChem CID 70979132) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.

Molecular Properties

Compound Name8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
PubChem CID70979132
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
SMILESCc1nnc2n1-c1ccc(Br)cc1N(c1ccc(S(C)(=O)=O)cc1)CC2C
InChIInChI=1S/C19H19BrN4O2S/c1-12-11-23(15-5-7-16(8-6-15)27(3,25)26)18-10-14(20)4-9-17(18)24-13(2)21-22-19(12)24/h4-10,12H,11H2,1-3H3
InChIKeyNWMAQRAQTOBTPB-UHFFFAOYSA-N
XLogP4.00
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-1,4-dimethyl-6-(6-nitro-3-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979065
(4R)-8-bromo-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979392
(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 130253977
4-[1,4-dimethyl-8-(2-oxo-1-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
CID 123297018
2-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-5-methyl-1,3,4-oxadiazole
CID 70979010
[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
CID 70979061
8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
CID 70978879
(4R)-8-bromo-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine;(4R)-8-bromo-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;5-[(4R)-1,4-dimethyl-6-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
CID 159969587
8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70978928
4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
CID 123849972
2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid
CID 123277271
8-bromo-6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;6-(4-chlorophenyl)-1-methyl-8-pyrimidin-2-yl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 160981239

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The IUPAC name of 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine (CID 70979132) is 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine.
What is the SMILES notation for 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The canonical SMILES for 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is Cc1nnc2n1-c1ccc(Br)cc1N(c1ccc(S(C)(=O)=O)cc1)CC2C.
What is the InChIKey of 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
The InChIKey is NWMAQRAQTOBTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-12-11-23(15-5-7-16(8-6-15)27(3,25)26)18-10-14(20)4-9-17(18)24-13(2)21-22-19(12)24/h4-10,12H,11H2,1-3H3.
What are the key properties of 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine?
8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine has a molecular weight of 447.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine is sourced from PubChem (CID 70979132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).