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

C9H14N6O — CID 63891479

IUPAC5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)(C)Cc1noc(-c2nc(N)n[nH]2)n1
InChIInChI=1S/C9H14N6O/c1-9(2,3)4-5-11-7(16-15-5)6-12-8(10)14-13-6/h4H2,1-3H3,(H3,10,12,13,14)
InChIKeyXMCAEVYMACHFKO-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.03
Rot. Bonds2

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

5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 63891479) has the molecular formula C9H14N6O and a molecular weight of 222.25 g/mol. Its IUPAC name is 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
PubChem CID63891479
Molecular FormulaC9H14N6O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
SMILESCC(C)(C)Cc1noc(-c2nc(N)n[nH]2)n1
InChIInChI=1S/C9H14N6O/c1-9(2,3)4-5-11-7(16-15-5)6-12-8(10)14-13-6/h4H2,1-3H3,(H3,10,12,13,14)
InChIKeyXMCAEVYMACHFKO-UHFFFAOYSA-N
XLogP1.03
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
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-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine (CID 63891479) is 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is CC(C)(C)Cc1noc(-c2nc(N)n[nH]2)n1.
What is the InChIKey of 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is XMCAEVYMACHFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O/c1-9(2,3)4-5-11-7(16-15-5)6-12-8(10)14-13-6/h4H2,1-3H3,(H3,10,12,13,14).
What are the key properties of 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine?
5-[3-(2,2-dimethylpropyl)-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, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 63891479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).