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

C8H12N6O — CID 65222379

IUPAC2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H12N6O/c1-2-5(3-9)8-12-7(14-15-8)6-10-4-11-13-6/h4-5H,2-3,9H2,1H3,(H,10,11,13)
InChIKeyZBMJQXMPLQJWHU-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.31
Rot. Bonds4

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

2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 65222379) 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-1-amine.

Molecular Properties

Compound Name2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID65222379
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-1-amine
SMILESCCC(CN)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C8H12N6O/c1-2-5(3-9)8-12-7(14-15-8)6-10-4-11-13-6/h4-5H,2-3,9H2,1H3,(H,10,11,13)
InChIKeyZBMJQXMPLQJWHU-UHFFFAOYSA-N
XLogP0.31
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.31
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-1-amine?
The IUPAC name of 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 65222379) is 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(CN)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-1-amine?
The InChIKey is ZBMJQXMPLQJWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O/c1-2-5(3-9)8-12-7(14-15-8)6-10-4-11-13-6/h4-5H,2-3,9H2,1H3,(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-1-amine?
2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 208.22 g/mol, XLogP of 0.31, 4 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-1-amine is sourced from PubChem (CID 65222379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).