3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline

C12H12N6O — CID 115340180

IUPAC3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1cccc(CCc2nc(-c3ncn[nH]3)no2)c1
InChIInChI=1S/C12H12N6O/c13-9-3-1-2-8(6-9)4-5-10-16-12(18-19-10)11-14-7-15-17-11/h1-3,6-7H,4-5,13H2,(H,14,15,17)
InChIKeyOQCHHYMLSXIASC-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.22
Rot. Bonds4

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

3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 115340180) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID115340180
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1cccc(CCc2nc(-c3ncn[nH]3)no2)c1
InChIInChI=1S/C12H12N6O/c13-9-3-1-2-8(6-9)4-5-10-16-12(18-19-10)11-14-7-15-17-11/h1-3,6-7H,4-5,13H2,(H,14,15,17)
InChIKeyOQCHHYMLSXIASC-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 115340180) is 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is Nc1cccc(CCc2nc(-c3ncn[nH]3)no2)c1.
What is the InChIKey of 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is OQCHHYMLSXIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c13-9-3-1-2-8(6-9)4-5-10-16-12(18-19-10)11-14-7-15-17-11/h1-3,6-7H,4-5,13H2,(H,14,15,17).
What are the key properties of 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 256.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 115340180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).