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

C9H14N6O — CID 43110749

IUPAC3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)CC(N)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H14N6O/c1-5(2)3-6(10)9-13-8(15-16-9)7-11-4-12-14-7/h4-6H,3,10H2,1-2H3,(H,11,12,14)
InChIKeyAIXVWDVKSCDBDK-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.90
Rot. Bonds4

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

3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 43110749) has the molecular formula C9H14N6O and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID43110749
Molecular FormulaC9H14N6O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)CC(N)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H14N6O/c1-5(2)3-6(10)9-13-8(15-16-9)7-11-4-12-14-7/h4-6H,3,10H2,1-2H3,(H,11,12,14)
InChIKeyAIXVWDVKSCDBDK-UHFFFAOYSA-N
XLogP0.90
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 43110749) is 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(C)CC(N)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is AIXVWDVKSCDBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O/c1-5(2)3-6(10)9-13-8(15-16-9)7-11-4-12-14-7/h4-6H,3,10H2,1-2H3,(H,11,12,14).
What are the key properties of 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 222.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 43110749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).