4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one

C7H10F3N3O — CID 116626748

IUPAC4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C7H10F3N3O/c1-12-5-11-13(6(12)14)4-2-3-7(8,9)10/h5H,2-4H2,1H3
InChIKeyXOLNPZWRPSEEOC-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.92
Rot. Bonds3

About 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one

4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one (PubChem CID 116626748) has the molecular formula C7H10F3N3O and a molecular weight of 209.17 g/mol. Its IUPAC name is 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one
PubChem CID116626748
Molecular FormulaC7H10F3N3O
Molecular Weight209.17 g/mol
Exact Mass209.08
IUPAC Name4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C7H10F3N3O/c1-12-5-11-13(6(12)14)4-2-3-7(8,9)10/h5H,2-4H2,1H3
InChIKeyXOLNPZWRPSEEOC-UHFFFAOYSA-N
XLogP0.92
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one (CID 116626748) is 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one is Cn1cnn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one?
The InChIKey is XOLNPZWRPSEEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O/c1-12-5-11-13(6(12)14)4-2-3-7(8,9)10/h5H,2-4H2,1H3.
What are the key properties of 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one?
4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one has a molecular weight of 209.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,4-trifluorobutyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 116626748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).