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

C9H14N6O — CID 79531096

IUPAC1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine
SMILESCC(C)(C)c1noc(Cn2cc(N)nn2)n1
InChIInChI=1S/C9H14N6O/c1-9(2,3)8-11-7(16-13-8)5-15-4-6(10)12-14-15/h4H,5,10H2,1-3H3
InChIKeyLDADPFFJGGJBKT-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.59
Rot. Bonds2

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

1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine (PubChem CID 79531096) has the molecular formula C9H14N6O and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine
PubChem CID79531096
Molecular FormulaC9H14N6O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine
SMILESCC(C)(C)c1noc(Cn2cc(N)nn2)n1
InChIInChI=1S/C9H14N6O/c1-9(2,3)8-11-7(16-13-8)5-15-4-6(10)12-14-15/h4H,5,10H2,1-3H3
InChIKeyLDADPFFJGGJBKT-UHFFFAOYSA-N
XLogP0.59
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine?
The IUPAC name of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine (CID 79531096) is 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine.
What is the SMILES notation for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine?
The canonical SMILES for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine is CC(C)(C)c1noc(Cn2cc(N)nn2)n1.
What is the InChIKey of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine?
The InChIKey is LDADPFFJGGJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O/c1-9(2,3)8-11-7(16-13-8)5-15-4-6(10)12-14-15/h4H,5,10H2,1-3H3.
What are the key properties of 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine?
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine has a molecular weight of 222.25 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine is sourced from PubChem (CID 79531096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).