5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C9H13N7O — CID 55057831

IUPAC5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESc1n[nH]c(-c2noc(CN3CCNCC3)n2)n1
InChIInChI=1S/C9H13N7O/c1-3-16(4-2-10-1)5-7-13-9(15-17-7)8-11-6-12-14-8/h6,10H,1-5H2,(H,11,12,14)
InChIKeyMNHFPYRESAZCKW-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.74
Rot. Bonds3

About 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 55057831) has the molecular formula C9H13N7O and a molecular weight of 235.25 g/mol. Its IUPAC name is 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID55057831
Molecular FormulaC9H13N7O
Molecular Weight235.25 g/mol
Exact Mass235.12
IUPAC Name5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESc1n[nH]c(-c2noc(CN3CCNCC3)n2)n1
InChIInChI=1S/C9H13N7O/c1-3-16(4-2-10-1)5-7-13-9(15-17-7)8-11-6-12-14-8/h6,10H,1-5H2,(H,11,12,14)
InChIKeyMNHFPYRESAZCKW-UHFFFAOYSA-N
XLogP-0.74
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 55057831) is 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is c1n[nH]c(-c2noc(CN3CCNCC3)n2)n1.
What is the InChIKey of 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is MNHFPYRESAZCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O/c1-3-16(4-2-10-1)5-7-13-9(15-17-7)8-11-6-12-14-8/h6,10H,1-5H2,(H,11,12,14).
What are the key properties of 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 235.25 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperazin-1-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 55057831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).