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

C9H14N6O — CID 43470411

IUPAC2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)(C)C(N)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H14N6O/c1-9(2,3)5(10)8-13-7(15-16-8)6-11-4-12-14-6/h4-5H,10H2,1-3H3,(H,11,12,14)
InChIKeyITFNIZSGXYLNNO-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.90
Rot. Bonds2

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

2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 43470411) has the molecular formula C9H14N6O and a molecular weight of 222.25 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID43470411
Molecular FormulaC9H14N6O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(C)(C)C(N)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C9H14N6O/c1-9(2,3)5(10)8-13-7(15-16-8)6-11-4-12-14-6/h4-5H,10H2,1-3H3,(H,11,12,14)
InChIKeyITFNIZSGXYLNNO-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 43470411) is 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(C)(C)C(N)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is ITFNIZSGXYLNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O/c1-9(2,3)5(10)8-13-7(15-16-8)6-11-4-12-14-6/h4-5H,10H2,1-3H3,(H,11,12,14).
What are the key properties of 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 222.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 43470411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).