2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C7H10F3N3O2 — CID 73167699

IUPAC2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C7H10F3N3O2/c1-12-5(7(8,9)10)11-13(6(12)14)3-4-15-2/h3-4H2,1-2H3
InChIKeyKMPLDLRZRHPVSR-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.25
Rot. Bonds3

About 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 73167699) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID73167699
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC Name2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C7H10F3N3O2/c1-12-5(7(8,9)10)11-13(6(12)14)3-4-15-2/h3-4H2,1-2H3
InChIKeyKMPLDLRZRHPVSR-UHFFFAOYSA-N
XLogP0.25
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 73167699) is 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is COCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is KMPLDLRZRHPVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2/c1-12-5(7(8,9)10)11-13(6(12)14)3-4-15-2/h3-4H2,1-2H3.
What are the key properties of 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 225.17 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 73167699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).