5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole

C9H15N3O — CID 131086581

IUPAC5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole
SMILESCc1nc(CCC2CCOC2)n[nH]1
InChIInChI=1S/C9H15N3O/c1-7-10-9(12-11-7)3-2-8-4-5-13-6-8/h8H,2-6H2,1H3,(H,10,11,12)
InChIKeyKIBOLSOMHNLNHC-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.08
Rot. Bonds3

About 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole

5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 131086581) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole
PubChem CID131086581
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole
SMILESCc1nc(CCC2CCOC2)n[nH]1
InChIInChI=1S/C9H15N3O/c1-7-10-9(12-11-7)3-2-8-4-5-13-6-8/h8H,2-6H2,1H3,(H,10,11,12)
InChIKeyKIBOLSOMHNLNHC-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole (CID 131086581) is 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole is Cc1nc(CCC2CCOC2)n[nH]1.
What is the InChIKey of 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is KIBOLSOMHNLNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-7-10-9(12-11-7)3-2-8-4-5-13-6-8/h8H,2-6H2,1H3,(H,10,11,12).
What are the key properties of 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole?
5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 181.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(oxolan-3-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 131086581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).