2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine

C18H23N5 — CID 21223442

IUPAC2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine
SMILESNCCN1CCC(=C2c3ccccc3CCn3ncnc32)CC1
InChIInChI=1S/C18H23N5/c19-8-12-22-9-5-15(6-10-22)17-16-4-2-1-3-14(16)7-11-23-18(17)20-13-21-23/h1-4,13H,5-12,19H2
InChIKeyUFMWLXFNXQHDQU-UHFFFAOYSA-N
MW309.42 g/mol
LogP1.69
Rot. Bonds2

About 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine

2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine (PubChem CID 21223442) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine
PubChem CID21223442
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine
SMILESNCCN1CCC(=C2c3ccccc3CCn3ncnc32)CC1
InChIInChI=1S/C18H23N5/c19-8-12-22-9-5-15(6-10-22)17-16-4-2-1-3-14(16)7-11-23-18(17)20-13-21-23/h1-4,13H,5-12,19H2
InChIKeyUFMWLXFNXQHDQU-UHFFFAOYSA-N
XLogP1.69
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine (CID 21223442) is 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine is NCCN1CCC(=C2c3ccccc3CCn3ncnc32)CC1.
What is the InChIKey of 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine?
The InChIKey is UFMWLXFNXQHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5/c19-8-12-22-9-5-15(6-10-22)17-16-4-2-1-3-14(16)7-11-23-18(17)20-13-21-23/h1-4,13H,5-12,19H2.
What are the key properties of 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine?
2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine has a molecular weight of 309.42 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-dihydro-[1,2,4]triazolo[5,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethanamine is sourced from PubChem (CID 21223442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).