1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C15H21N5 — CID 114336059

IUPAC1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCn1ncnc1CN1CCCC(N)c2ccccc21
InChIInChI=1S/C15H21N5/c1-2-20-15(17-11-18-20)10-19-9-5-7-13(16)12-6-3-4-8-14(12)19/h3-4,6,8,11,13H,2,5,7,9-10,16H2,1H3
InChIKeyOTKGLRICHDXISG-UHFFFAOYSA-N
MW271.37 g/mol
LogP2.10
Rot. Bonds3

About 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine

1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 114336059) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID114336059
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCCn1ncnc1CN1CCCC(N)c2ccccc21
InChIInChI=1S/C15H21N5/c1-2-20-15(17-11-18-20)10-19-9-5-7-13(16)12-6-3-4-8-14(12)19/h3-4,6,8,11,13H,2,5,7,9-10,16H2,1H3
InChIKeyOTKGLRICHDXISG-UHFFFAOYSA-N
XLogP2.10
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 114336059) is 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine is CCn1ncnc1CN1CCCC(N)c2ccccc21.
What is the InChIKey of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is OTKGLRICHDXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-2-20-15(17-11-18-20)10-19-9-5-7-13(16)12-6-3-4-8-14(12)19/h3-4,6,8,11,13H,2,5,7,9-10,16H2,1H3.
What are the key properties of 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 271.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 114336059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).