2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole

C17H24N5+ — CID 7429573

IUPAC2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole
SMILESCCc1nc2n(CC[NH+]3CCCCC3)c3ccccc3n2n1
InChIInChI=1S/C17H23N5/c1-2-16-18-17-21(13-12-20-10-6-3-7-11-20)14-8-4-5-9-15(14)22(17)19-16/h4-5,8-9H,2-3,6-7,10-13H2,1H3/p+1
InChIKeyXDMYHKHNMMFMBR-UHFFFAOYSA-O
MW298.41 g/mol
LogP1.32
Rot. Bonds4

About 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole

2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole (PubChem CID 7429573) has the molecular formula C17H24N5+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole.

Molecular Properties

Compound Name2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole
PubChem CID7429573
Molecular FormulaC17H24N5+
Molecular Weight298.41 g/mol
Exact Mass298.20
IUPAC Name2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole
SMILESCCc1nc2n(CC[NH+]3CCCCC3)c3ccccc3n2n1
InChIInChI=1S/C17H23N5/c1-2-16-18-17-21(13-12-20-10-6-3-7-11-20)14-8-4-5-9-15(14)22(17)19-16/h4-5,8-9H,2-3,6-7,10-13H2,1H3/p+1
InChIKeyXDMYHKHNMMFMBR-UHFFFAOYSA-O
XLogP1.32
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole?
The IUPAC name of 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole (CID 7429573) is 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole.
What is the SMILES notation for 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole?
The canonical SMILES for 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole is CCc1nc2n(CC[NH+]3CCCCC3)c3ccccc3n2n1.
What is the InChIKey of 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole?
The InChIKey is XDMYHKHNMMFMBR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N5/c1-2-16-18-17-21(13-12-20-10-6-3-7-11-20)14-8-4-5-9-15(14)22(17)19-16/h4-5,8-9H,2-3,6-7,10-13H2,1H3/p+1.
What are the key properties of 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole?
2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole has a molecular weight of 298.41 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-piperidin-1-ium-1-ylethyl)-[1,2,4]triazolo[1,5-a]benzimidazole is sourced from PubChem (CID 7429573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).