4-methyl-1,2,3,5-oxatriazole

C2H3N3O — CID 21132005

IUPAC4-methyl-1,2,3,5-oxatriazole
SMILESCc1nnon1
InChIInChI=1S/C2H3N3O/c1-2-3-5-6-4-2/h1H3
InChIKeyMLLLRLNPJUWLEK-UHFFFAOYSA-N
MW85.07 g/mol
LogP-0.23
Rot. Bonds

About 4-methyl-1,2,3,5-oxatriazole

4-methyl-1,2,3,5-oxatriazole (PubChem CID 21132005) has the molecular formula C2H3N3O and a molecular weight of 85.07 g/mol. Its IUPAC name is 4-methyl-1,2,3,5-oxatriazole.

Molecular Properties

Compound Name4-methyl-1,2,3,5-oxatriazole
PubChem CID21132005
Molecular FormulaC2H3N3O
Molecular Weight85.07 g/mol
Exact Mass85.03
IUPAC Name4-methyl-1,2,3,5-oxatriazole
SMILESCc1nnon1
InChIInChI=1S/C2H3N3O/c1-2-3-5-6-4-2/h1H3
InChIKeyMLLLRLNPJUWLEK-UHFFFAOYSA-N
XLogP-0.23
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.07
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2,3,5-oxatriazole?
The IUPAC name of 4-methyl-1,2,3,5-oxatriazole (CID 21132005) is 4-methyl-1,2,3,5-oxatriazole.
What is the SMILES notation for 4-methyl-1,2,3,5-oxatriazole?
The canonical SMILES for 4-methyl-1,2,3,5-oxatriazole is Cc1nnon1.
What is the InChIKey of 4-methyl-1,2,3,5-oxatriazole?
The InChIKey is MLLLRLNPJUWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3O/c1-2-3-5-6-4-2/h1H3.
What are the key properties of 4-methyl-1,2,3,5-oxatriazole?
4-methyl-1,2,3,5-oxatriazole has a molecular weight of 85.07 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,3,5-oxatriazole is sourced from PubChem (CID 21132005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).