5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole

C9H15N3O — CID 141394418

IUPAC5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)C1CCOCC1
InChIInChI=1S/C9H15N3O/c1-7(9-10-6-11-12-9)8-2-4-13-5-3-8/h6-8H,2-5H2,1H3,(H,10,11,12)
InChIKeyFCEDGEBAFZMBLS-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.33
Rot. Bonds2

About 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole

5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 141394418) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
PubChem CID141394418
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)C1CCOCC1
InChIInChI=1S/C9H15N3O/c1-7(9-10-6-11-12-9)8-2-4-13-5-3-8/h6-8H,2-5H2,1H3,(H,10,11,12)
InChIKeyFCEDGEBAFZMBLS-UHFFFAOYSA-N
XLogP1.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole (CID 141394418) is 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole is CC(c1ncn[nH]1)C1CCOCC1.
What is the InChIKey of 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is FCEDGEBAFZMBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7(9-10-6-11-12-9)8-2-4-13-5-3-8/h6-8H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole?
5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(oxan-4-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 141394418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).