3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole

C15H16N6OS — CID 24650903

IUPAC3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1noc(CSc2n[nH]c3nc4ccccc4n23)n1
InChIInChI=1S/C15H16N6OS/c1-2-3-8-12-17-13(22-20-12)9-23-15-19-18-14-16-10-6-4-5-7-11(10)21(14)15/h4-7H,2-3,8-9H2,1H3,(H,16,18)
InChIKeyHFCAZXWTESSRCL-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.23
Rot. Bonds6

About 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole

3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 24650903) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID24650903
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1noc(CSc2n[nH]c3nc4ccccc4n23)n1
InChIInChI=1S/C15H16N6OS/c1-2-3-8-12-17-13(22-20-12)9-23-15-19-18-14-16-10-6-4-5-7-11(10)21(14)15/h4-7H,2-3,8-9H2,1H3,(H,16,18)
InChIKeyHFCAZXWTESSRCL-UHFFFAOYSA-N
XLogP3.23
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 24650903) is 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole is CCCCc1noc(CSc2n[nH]c3nc4ccccc4n23)n1.
What is the InChIKey of 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is HFCAZXWTESSRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c1-2-3-8-12-17-13(22-20-12)9-23-15-19-18-14-16-10-6-4-5-7-11(10)21(14)15/h4-7H,2-3,8-9H2,1H3,(H,16,18).
What are the key properties of 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 328.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 24650903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).