4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one

C8H10F3N3O2 — CID 22967090

IUPAC4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
SMILESCn1nc(OCC(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C8H10F3N3O2/c1-13-7(15)14(5-2-3-5)6(12-13)16-4-8(9,10)11/h5H,2-4H2,1H3
InChIKeyBYAPCLYDIPVNFG-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.86
Rot. Bonds3

About 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one

4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one (PubChem CID 22967090) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
PubChem CID22967090
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
SMILESCn1nc(OCC(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C8H10F3N3O2/c1-13-7(15)14(5-2-3-5)6(12-13)16-4-8(9,10)11/h5H,2-4H2,1H3
InChIKeyBYAPCLYDIPVNFG-UHFFFAOYSA-N
XLogP0.86
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one (CID 22967090) is 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one is Cn1nc(OCC(F)(F)F)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The InChIKey is BYAPCLYDIPVNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-13-7(15)14(5-2-3-5)6(12-13)16-4-8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one has a molecular weight of 237.18 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one is sourced from PubChem (CID 22967090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).