2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine

C12H12N6O — CID 43665718

IUPAC2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
SMILESNCCc1ccc(-c2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C12H12N6O/c13-6-5-8-1-3-9(4-2-8)12-16-11(18-19-12)10-14-7-15-17-10/h1-4,7H,5-6,13H2,(H,14,15,17)
InChIKeyFOSLIXSUFJHACP-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.02
Rot. Bonds4

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

2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine (PubChem CID 43665718) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
PubChem CID43665718
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
SMILESNCCc1ccc(-c2nc(-c3ncn[nH]3)no2)cc1
InChIInChI=1S/C12H12N6O/c13-6-5-8-1-3-9(4-2-8)12-16-11(18-19-12)10-14-7-15-17-10/h1-4,7H,5-6,13H2,(H,14,15,17)
InChIKeyFOSLIXSUFJHACP-UHFFFAOYSA-N
XLogP1.02
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine (CID 43665718) is 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine is NCCc1ccc(-c2nc(-c3ncn[nH]3)no2)cc1.
What is the InChIKey of 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The InChIKey is FOSLIXSUFJHACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-6-5-8-1-3-9(4-2-8)12-16-11(18-19-12)10-14-7-15-17-10/h1-4,7H,5-6,13H2,(H,14,15,17).
What are the key properties of 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine has a molecular weight of 256.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine is sourced from PubChem (CID 43665718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).