1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one

C13H14N4O — CID 20565805

IUPAC1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
SMILESCCCc1nnc2n1-c1ccccc1C(=O)NC2
InChIInChI=1S/C13H14N4O/c1-2-5-11-15-16-12-8-14-13(18)9-6-3-4-7-10(9)17(11)12/h3-4,6-7H,2,5,8H2,1H3,(H,14,18)
InChIKeyVAQFNFTWLTUASW-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.46
Rot. Bonds2

About 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one

1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one (PubChem CID 20565805) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
PubChem CID20565805
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one
SMILESCCCc1nnc2n1-c1ccccc1C(=O)NC2
InChIInChI=1S/C13H14N4O/c1-2-5-11-15-16-12-8-14-13(18)9-6-3-4-7-10(9)17(11)12/h3-4,6-7H,2,5,8H2,1H3,(H,14,18)
InChIKeyVAQFNFTWLTUASW-UHFFFAOYSA-N
XLogP1.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(chloromethyl)-4-methyl-4H,5H-(1,2,4)triazolo(4,3-a)quinazolin-5-one
CID 2560531
1-(chloromethyl)-4-pentyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2090922
1-(chloromethyl)-4-(3-methylbutyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 2125318
1-[[Benzyl(methyl)amino]methyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2568195
N-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)formamide
CID 10377690
4-(2-Methylpropyl)-1-[3-oxo-3-(4-phenylpiperazin-1-YL)propyl]-4H,5H-[1,2,4]triazolo[4,3-A]quinazolin-5-one
CID 16010761
N-(3,4-Difluorophenyl)-3-[4-(2-methylpropyl)-5-oxo-4H,5H-[1,2,4]triazolo[4,3-A]quinazolin-1-YL]propanamide
CID 16010783
3-{4-benzyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]propanamide
CID 20880788
1-methyl-4-phenyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 830875
4-(3-Methylbutyl)-1-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2527579
3-(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 20880777
N-(5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)acetamide
CID 10400927

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The IUPAC name of 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one (CID 20565805) is 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one is CCCc1nnc2n1-c1ccccc1C(=O)NC2.
What is the InChIKey of 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
The InChIKey is VAQFNFTWLTUASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-5-11-15-16-12-8-14-13(18)9-6-3-4-7-10(9)17(11)12/h3-4,6-7H,2,5,8H2,1H3,(H,14,18).
What are the key properties of 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one?
1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one has a molecular weight of 242.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 20565805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).