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

C9H14N6O — CID 62793555

IUPAC5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)CCc1noc(-c2nc(N)n[nH]2)n1
InChIInChI=1S/C9H14N6O/c1-5(2)3-4-6-11-8(16-15-6)7-12-9(10)14-13-7/h5H,3-4H2,1-2H3,(H3,10,12,13,14)
InChIKeyOBFMMYBFTDPQGD-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.03
Rot. Bonds4

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

5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 62793555) has the molecular formula C9H14N6O and a molecular weight of 222.25 g/mol. Its IUPAC name is 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
PubChem CID62793555
Molecular FormulaC9H14N6O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)CCc1noc(-c2nc(N)n[nH]2)n1
InChIInChI=1S/C9H14N6O/c1-5(2)3-4-6-11-8(16-15-6)7-12-9(10)14-13-7/h5H,3-4H2,1-2H3,(H3,10,12,13,14)
InChIKeyOBFMMYBFTDPQGD-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (CID 62793555) is 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is CC(C)CCc1noc(-c2nc(N)n[nH]2)n1.
What is the InChIKey of 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is OBFMMYBFTDPQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O/c1-5(2)3-4-6-11-8(16-15-6)7-12-9(10)14-13-7/h5H,3-4H2,1-2H3,(H3,10,12,13,14).
What are the key properties of 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 222.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 62793555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).