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

C9H15N3O — CID 57093227

IUPAC5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(CCC2CCOCC2)n1
InChIInChI=1S/C9H15N3O/c1(2-9-10-7-11-12-9)8-3-5-13-6-4-8/h7-8H,1-6H2,(H,10,11,12)
InChIKeyRNLGQRJHUKMJDB-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.16
Rot. Bonds3

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

5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 57093227) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
PubChem CID57093227
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole
SMILESc1n[nH]c(CCC2CCOCC2)n1
InChIInChI=1S/C9H15N3O/c1(2-9-10-7-11-12-9)8-3-5-13-6-4-8/h7-8H,1-6H2,(H,10,11,12)
InChIKeyRNLGQRJHUKMJDB-UHFFFAOYSA-N
XLogP1.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole (CID 57093227) is 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole is c1n[nH]c(CCC2CCOCC2)n1.
What is the InChIKey of 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is RNLGQRJHUKMJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1(2-9-10-7-11-12-9)8-3-5-13-6-4-8/h7-8H,1-6H2,(H,10,11,12).
What are the key properties of 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole?
5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxan-4-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 57093227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).