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

C21H19ClN6O — CID 70979010

IUPAC2-[(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
SMILESCc1nnc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C[C@@H](C)c2nnc(C)n2-3)o1
InChIInChI=1S/C21H19ClN6O/c1-12-11-27(17-7-5-16(22)6-8-17)19-10-15(21-26-24-14(3)29-21)4-9-18(19)28-13(2)23-25-20(12)28/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyHQZYUOCLYJPJJZ-GFCCVEGCSA-N
MW406.88 g/mol
LogP4.84
Rot. Bonds2

About 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

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 (PubChem CID 70979010) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID70979010
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name2-[(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
SMILESCc1nnc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C[C@@H](C)c2nnc(C)n2-3)o1
InChIInChI=1S/C21H19ClN6O/c1-12-11-27(17-7-5-16(22)6-8-17)19-10-15(21-26-24-14(3)29-21)4-9-18(19)28-13(2)23-25-20(12)28/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyHQZYUOCLYJPJJZ-GFCCVEGCSA-N
XLogP4.84
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(4R)-6-(4-chlorophenyl)-1,4,8-trimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 130253977
(4R)-6-(4-chlorophenyl)-8-(1,5-dimethylpyrazol-4-yl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979282
[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 70979178
[(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
5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one
CID 89180930
5-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazin-2-amine
CID 70978622
8-bromo-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979132
(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
1,4-dimethyl-6-(4-methylsulfinylphenyl)-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 130253905
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
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
6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979761

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)C[C@@H](C)c2nnc(C)n2-3)o1.
What is the InChIKey of 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?
The InChIKey is HQZYUOCLYJPJJZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-12-11-27(17-7-5-16(22)6-8-17)19-10-15(21-26-24-14(3)29-21)4-9-18(19)28-13(2)23-25-20(12)28/h4-10,12H,11H2,1-3H3/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 406.88 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70979010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).