4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile

C17H19N5O — CID 133466059

IUPAC4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C17H19N5O/c1-12(23)14-7-6-13(10-18)9-15(14)19-11-17-21-20-16-5-3-2-4-8-22(16)17/h6-7,9,19H,2-5,8,11H2,1H3
InChIKeyLURYOPMGBCKJAY-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.69
Rot. Bonds4

About 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile

4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile (PubChem CID 133466059) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile
PubChem CID133466059
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C17H19N5O/c1-12(23)14-7-6-13(10-18)9-15(14)19-11-17-21-20-16-5-3-2-4-8-22(16)17/h6-7,9,19H,2-5,8,11H2,1H3
InChIKeyLURYOPMGBCKJAY-UHFFFAOYSA-N
XLogP2.69
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile with MolForge

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Related Compounds

4-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)benzonitrile
CID 107077422
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
1-(5-cyano-2-methoxyphenyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 49287329
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-acetyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 133457205
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
2,4-dichloro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566009
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
4-acetyl-3-(3-cyclohexyloxypropylamino)benzonitrile
CID 75452823
5-bromo-2-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077205
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile?
The IUPAC name of 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile (CID 133466059) is 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile?
The canonical SMILES for 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile is CC(=O)c1ccc(C#N)cc1NCc1nnc2n1CCCCC2.
What is the InChIKey of 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile?
The InChIKey is LURYOPMGBCKJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12(23)14-7-6-13(10-18)9-15(14)19-11-17-21-20-16-5-3-2-4-8-22(16)17/h6-7,9,19H,2-5,8,11H2,1H3.
What are the key properties of 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile?
4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 133466059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).