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

C6H8F3N3O — CID 115774449

IUPAC4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCC(F)(F)F)c1=O
InChIInChI=1S/C6H8F3N3O/c1-11-4-10-12(5(11)13)3-2-6(7,8)9/h4H,2-3H2,1H3
InChIKeyOQNCJVNEUXRZFH-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.53
Rot. Bonds2

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

4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (PubChem CID 115774449) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
PubChem CID115774449
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one
SMILESCn1cnn(CCC(F)(F)F)c1=O
InChIInChI=1S/C6H8F3N3O/c1-11-4-10-12(5(11)13)3-2-6(7,8)9/h4H,2-3H2,1H3
InChIKeyOQNCJVNEUXRZFH-UHFFFAOYSA-N
XLogP0.53
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one (CID 115774449) is 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is Cn1cnn(CCC(F)(F)F)c1=O.
What is the InChIKey of 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is OQNCJVNEUXRZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O/c1-11-4-10-12(5(11)13)3-2-6(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one?
4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 195.14 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 115774449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).