5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine

C8H12N6O — CID 63717571

IUPAC5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine
SMILESCCC(C)c1noc(-c2nc(N)n[nH]2)n1
InChIInChI=1S/C8H12N6O/c1-3-4(2)5-10-7(15-14-5)6-11-8(9)13-12-6/h4H,3H2,1-2H3,(H3,9,11,12,13)
InChIKeyWLIQGABZUFAVOA-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.95
Rot. Bonds3

About 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine

5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 63717571) has the molecular formula C8H12N6O and a molecular weight of 208.22 g/mol. Its IUPAC name is 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine
PubChem CID63717571
Molecular FormulaC8H12N6O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine
SMILESCCC(C)c1noc(-c2nc(N)n[nH]2)n1
InChIInChI=1S/C8H12N6O/c1-3-4(2)5-10-7(15-14-5)6-11-8(9)13-12-6/h4H,3H2,1-2H3,(H3,9,11,12,13)
InChIKeyWLIQGABZUFAVOA-UHFFFAOYSA-N
XLogP0.95
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine (CID 63717571) is 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine is CCC(C)c1noc(-c2nc(N)n[nH]2)n1.
What is the InChIKey of 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is WLIQGABZUFAVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O/c1-3-4(2)5-10-7(15-14-5)6-11-8(9)13-12-6/h4H,3H2,1-2H3,(H3,9,11,12,13).
What are the key properties of 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine?
5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 208.22 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 63717571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).