5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

C13H19ClN6O — CID 56717640

IUPAC5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2noc(CCc3nc(Cl)n[nH]3)n2)CC1
InChIInChI=1S/C13H19ClN6O/c1-20-6-4-9(5-7-20)8-11-15-12(21-19-11)3-2-10-16-13(14)18-17-10/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyACVBBDLVCXYWEC-UHFFFAOYSA-N
MW310.79 g/mol
LogP1.51
Rot. Bonds5

About 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole

5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (PubChem CID 56717640) has the molecular formula C13H19ClN6O and a molecular weight of 310.79 g/mol. Its IUPAC name is 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
PubChem CID56717640
Molecular FormulaC13H19ClN6O
Molecular Weight310.79 g/mol
Exact Mass310.13
IUPAC Name5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
SMILESCN1CCC(Cc2noc(CCc3nc(Cl)n[nH]3)n2)CC1
InChIInChI=1S/C13H19ClN6O/c1-20-6-4-9(5-7-20)8-11-15-12(21-19-11)3-2-10-16-13(14)18-17-10/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyACVBBDLVCXYWEC-UHFFFAOYSA-N
XLogP1.51
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole (CID 56717640) is 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is CN1CCC(Cc2noc(CCc3nc(Cl)n[nH]3)n2)CC1.
What is the InChIKey of 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is ACVBBDLVCXYWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN6O/c1-20-6-4-9(5-7-20)8-11-15-12(21-19-11)3-2-10-16-13(14)18-17-10/h9H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole?
5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 310.79 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-1H-1,2,4-triazol-5-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56717640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).