5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one

C7H9N3O2 — CID 67744729

IUPAC5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one
SMILESCn1ncnc1C1CCC(=O)O1
InChIInChI=1S/C7H9N3O2/c1-10-7(8-4-9-10)5-2-3-6(11)12-5/h4-5H,2-3H2,1H3
InChIKeyJQNMZKJVWCOAKP-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.19
Rot. Bonds1

About 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one

5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one (PubChem CID 67744729) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one.

Molecular Properties

Compound Name5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one
PubChem CID67744729
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one
SMILESCn1ncnc1C1CCC(=O)O1
InChIInChI=1S/C7H9N3O2/c1-10-7(8-4-9-10)5-2-3-6(11)12-5/h4-5H,2-3H2,1H3
InChIKeyJQNMZKJVWCOAKP-UHFFFAOYSA-N
XLogP0.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one?
The IUPAC name of 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one (CID 67744729) is 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one.
What is the SMILES notation for 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one?
The canonical SMILES for 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one is Cn1ncnc1C1CCC(=O)O1.
What is the InChIKey of 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one?
The InChIKey is JQNMZKJVWCOAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-10-7(8-4-9-10)5-2-3-6(11)12-5/h4-5H,2-3H2,1H3.
What are the key properties of 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one?
5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one has a molecular weight of 167.17 g/mol, XLogP of 0.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,2,4-triazol-3-yl)oxolan-2-one is sourced from PubChem (CID 67744729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).