2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile

C13H12N4 — CID 867283

IUPAC2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile
SMILESN#CCc1nnc2n1-c1ccccc1CCC2
InChIInChI=1S/C13H12N4/c14-9-8-13-16-15-12-7-3-5-10-4-1-2-6-11(10)17(12)13/h1-2,4,6H,3,5,7-8H2
InChIKeyPPBGGWHRRCERJT-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.82
Rot. Bonds1

About 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile

2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile (PubChem CID 867283) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile
PubChem CID867283
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile
SMILESN#CCc1nnc2n1-c1ccccc1CCC2
InChIInChI=1S/C13H12N4/c14-9-8-13-16-15-12-7-3-5-10-4-1-2-6-11(10)17(12)13/h1-2,4,6H,3,5,7-8H2
InChIKeyPPBGGWHRRCERJT-UHFFFAOYSA-N
XLogP1.82
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 746455
3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2998993
4H-(1,2,4)Triazolo(4,3-a)(1)benzazepine, 5,6-dihydro-9-fluoro-6-(4-fluorophenyl)-1-methyl-
CID 3060166
4H-(1,2,4)Triazolo(4,3-a)(1)benzazepine, 5,6-dihydro-9-fluoro-6-(4-fluorophenyl)-1-phenyl-
CID 3060170
4H-(1,2,4)Triazolo(4,3-a)(1)benzazepine, 5,6-dihydro-9-fluoro-6-(4-fluorophenyl)-1-(phenylmethyl)-
CID 3060171
2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 853537
2-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177821
1-[(dimethylamino)-methyl]-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
CID 12612384
4H-(1,2,4)Triazolo(4,3-a)(1)benzazepine, 5,6-dihydro-1-ethyl-9-fluoro-6-(4-fluorophenyl)-
CID 3060167
U 51477
CID 12562522
4h-Benzo[f]-1,2,4-triazolo[4,3-a][1,4]diazepine
CID 12121043
1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12121044

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile?
The IUPAC name of 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile (CID 867283) is 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile?
The canonical SMILES for 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile is N#CCc1nnc2n1-c1ccccc1CCC2.
What is the InChIKey of 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile?
The InChIKey is PPBGGWHRRCERJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-9-8-13-16-15-12-7-3-5-10-4-1-2-6-11(10)17(12)13/h1-2,4,6H,3,5,7-8H2.
What are the key properties of 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile?
2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile has a molecular weight of 224.27 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-1-yl)acetonitrile is sourced from PubChem (CID 867283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).