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

C24H20N6O — CID 123297018

IUPAC4-[1,4-dimethyl-8-(2-oxo-1-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
SMILESCc1nnc2n1-c1ccc(-n3ccccc3=O)cc1N(c1ccc(C#N)cc1)CC2C
InChIInChI=1S/C24H20N6O/c1-16-15-29(19-8-6-18(14-25)7-9-19)22-13-20(28-12-4-3-5-23(28)31)10-11-21(22)30-17(2)26-27-24(16)30/h3-13,16H,15H2,1-2H3
InChIKeyZFTYEHMOSAAYCW-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.85
Rot. Bonds2

About 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

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 (PubChem CID 123297018) has the molecular formula C24H20N6O and a molecular weight of 408.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[1,4-dimethyl-8-(2-oxo-1-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
PubChem CID123297018
Molecular FormulaC24H20N6O
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC Name4-[1,4-dimethyl-8-(2-oxo-1-pyridinyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
SMILESCc1nnc2n1-c1ccc(-n3ccccc3=O)cc1N(c1ccc(C#N)cc1)CC2C
InChIInChI=1S/C24H20N6O/c1-16-15-29(19-8-6-18(14-25)7-9-19)22-13-20(28-12-4-3-5-23(28)31)10-11-21(22)30-17(2)26-27-24(16)30/h3-13,16H,15H2,1-2H3
InChIKeyZFTYEHMOSAAYCW-UHFFFAOYSA-N
XLogP3.85
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile
CID 78076868
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-1,4-dimethyl-6-(4-methylsulfonylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979132
(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
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
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
1-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-4-hydroxybutan-1-one;2-[4-[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide;(4R)-6-(4-chlorophenyl)-1,4-dimethyl-8-(2-methyltriazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine;4-[(4R)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile;4-[(4S)-1,4-dimethyl-8-(1-methylpyrazol-4-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
CID 158636416
4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile
CID 71045454
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
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
4-[(2R)-3-(4-cyanophenyl)-2-methyl-2H-benzimidazol-1-yl]-3-methylbenzonitrile
CID 118444834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2n1-c1ccc(-n3ccccc3=O)cc1N(c1ccc(C#N)cc1)CC2C.
What is the InChIKey of 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?
The InChIKey is ZFTYEHMOSAAYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O/c1-16-15-29(19-8-6-18(14-25)7-9-19)22-13-20(28-12-4-3-5-23(28)31)10-11-21(22)30-17(2)26-27-24(16)30/h3-13,16H,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 408.47 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123297018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).