5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole

C12H19N5O — CID 155478966

IUPAC5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCc1nc(C(C)CCc2nc(C(C)C)no2)n[nH]1
InChIInChI=1S/C12H19N5O/c1-7(2)11-14-10(18-17-11)6-5-8(3)12-13-9(4)15-16-12/h7-8H,5-6H2,1-4H3,(H,13,15,16)
InChIKeyPHNDHNJYDIFOFP-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.36
Rot. Bonds5

About 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 155478966) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID155478966
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCc1nc(C(C)CCc2nc(C(C)C)no2)n[nH]1
InChIInChI=1S/C12H19N5O/c1-7(2)11-14-10(18-17-11)6-5-8(3)12-13-9(4)15-16-12/h7-8H,5-6H2,1-4H3,(H,13,15,16)
InChIKeyPHNDHNJYDIFOFP-UHFFFAOYSA-N
XLogP2.36
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 155478966) is 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole is Cc1nc(C(C)CCc2nc(C(C)C)no2)n[nH]1.
What is the InChIKey of 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is PHNDHNJYDIFOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-7(2)11-14-10(18-17-11)6-5-8(3)12-13-9(4)15-16-12/h7-8H,5-6H2,1-4H3,(H,13,15,16).
What are the key properties of 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 249.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)butyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 155478966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).