1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole

C15H19N5S — CID 22107896

IUPAC1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESc1ccc2c(c1)nc1[nH]nc(SCCN3CCCCC3)n12
InChIInChI=1S/C15H19N5S/c1-4-8-19(9-5-1)10-11-21-15-18-17-14-16-12-6-2-3-7-13(12)20(14)15/h2-3,6-7H,1,4-5,8-11H2,(H,16,17)
InChIKeyMRAUNLUQFYVEML-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.79
Rot. Bonds4

About 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole

1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 22107896) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID22107896
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESc1ccc2c(c1)nc1[nH]nc(SCCN3CCCCC3)n12
InChIInChI=1S/C15H19N5S/c1-4-8-19(9-5-1)10-11-21-15-18-17-14-16-12-6-2-3-7-13(12)20(14)15/h2-3,6-7H,1,4-5,8-11H2,(H,16,17)
InChIKeyMRAUNLUQFYVEML-UHFFFAOYSA-N
XLogP2.79
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole (CID 22107896) is 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole is c1ccc2c(c1)nc1[nH]nc(SCCN3CCCCC3)n12.
What is the InChIKey of 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is MRAUNLUQFYVEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-4-8-19(9-5-1)10-11-21-15-18-17-14-16-12-6-2-3-7-13(12)20(14)15/h2-3,6-7H,1,4-5,8-11H2,(H,16,17).
What are the key properties of 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 301.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperidin-1-ylethylsulfanyl)-3H-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 22107896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).