1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone

C17H22N4O — CID 71895044

IUPAC1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)n1)N1CCCCCCC1
InChIInChI=1S/C17H22N4O/c22-17(20-11-7-2-1-3-8-12-20)13-15-14-18-21(19-15)16-9-5-4-6-10-16/h4-6,9-10,14H,1-3,7-8,11-13H2
InChIKeyYWMYIQVLYDCIFG-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.60
Rot. Bonds3

About 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone

1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone (PubChem CID 71895044) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone
PubChem CID71895044
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)n1)N1CCCCCCC1
InChIInChI=1S/C17H22N4O/c22-17(20-11-7-2-1-3-8-12-20)13-15-14-18-21(19-15)16-9-5-4-6-10-16/h4-6,9-10,14H,1-3,7-8,11-13H2
InChIKeyYWMYIQVLYDCIFG-UHFFFAOYSA-N
XLogP2.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone (CID 71895044) is 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone is O=C(Cc1cnn(-c2ccccc2)n1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone?
The InChIKey is YWMYIQVLYDCIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c22-17(20-11-7-2-1-3-8-12-20)13-15-14-18-21(19-15)16-9-5-4-6-10-16/h4-6,9-10,14H,1-3,7-8,11-13H2.
What are the key properties of 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone?
1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone has a molecular weight of 298.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-(2-phenyltriazol-4-yl)ethanone is sourced from PubChem (CID 71895044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).