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

C8H12N6O — CID 79798839

IUPAC2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H12N6O/c1-3-8(2,9)7-12-6(14-15-7)5-10-4-11-13-5/h4H,3,9H2,1-2H3,(H,10,11,13)
InChIKeyYJBHSTGSEBXGGG-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.44
Rot. Bonds3

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

2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 79798839) has the molecular formula C8H12N6O and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID79798839
Molecular FormulaC8H12N6O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H12N6O/c1-3-8(2,9)7-12-6(14-15-7)5-10-4-11-13-5/h4H,3,9H2,1-2H3,(H,10,11,13)
InChIKeyYJBHSTGSEBXGGG-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 79798839) is 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is YJBHSTGSEBXGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O/c1-3-8(2,9)7-12-6(14-15-7)5-10-4-11-13-5/h4H,3,9H2,1-2H3,(H,10,11,13).
What are the key properties of 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 208.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 79798839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).