3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine

C16H28N6O2 — CID 71378288

IUPAC3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine
SMILESNc1nc(CCCCCCCCCCCCc2noc(N)n2)no1
InChIInChI=1S/C16H28N6O2/c17-15-19-13(21-23-15)11-9-7-5-3-1-2-4-6-8-10-12-14-20-16(18)24-22-14/h1-12H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyMKLVMFVOLUGDFJ-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.30
Rot. Bonds13

About 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine

3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine (PubChem CID 71378288) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine
PubChem CID71378288
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine
SMILESNc1nc(CCCCCCCCCCCCc2noc(N)n2)no1
InChIInChI=1S/C16H28N6O2/c17-15-19-13(21-23-15)11-9-7-5-3-1-2-4-6-8-10-12-14-20-16(18)24-22-14/h1-12H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyMKLVMFVOLUGDFJ-UHFFFAOYSA-N
XLogP3.30
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine (CID 71378288) is 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine is Nc1nc(CCCCCCCCCCCCc2noc(N)n2)no1.
What is the InChIKey of 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is MKLVMFVOLUGDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c17-15-19-13(21-23-15)11-9-7-5-3-1-2-4-6-8-10-12-14-20-16(18)24-22-14/h1-12H2,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine?
3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 336.44 g/mol, XLogP of 3.30, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(5-amino-1,2,4-oxadiazol-3-yl)dodecyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 71378288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).