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

C6H7F4N3O — CID 18713644

IUPAC2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one
SMILESCn1ncn(CC(F)(F)C(F)F)c1=O
InChIInChI=1S/C6H7F4N3O/c1-12-5(14)13(3-11-12)2-6(9,10)4(7)8/h3-4H,2H2,1H3
InChIKeyXTFBNQKGPWJSLT-UHFFFAOYSA-N
MW213.13 g/mol
LogP0.48
Rot. Bonds3

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

2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one (PubChem CID 18713644) has the molecular formula C6H7F4N3O and a molecular weight of 213.13 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one
PubChem CID18713644
Molecular FormulaC6H7F4N3O
Molecular Weight213.13 g/mol
Exact Mass213.05
IUPAC Name2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one
SMILESCn1ncn(CC(F)(F)C(F)F)c1=O
InChIInChI=1S/C6H7F4N3O/c1-12-5(14)13(3-11-12)2-6(9,10)4(7)8/h3-4H,2H2,1H3
InChIKeyXTFBNQKGPWJSLT-UHFFFAOYSA-N
XLogP0.48
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.13
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one (CID 18713644) is 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one is Cn1ncn(CC(F)(F)C(F)F)c1=O.
What is the InChIKey of 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one?
The InChIKey is XTFBNQKGPWJSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F4N3O/c1-12-5(14)13(3-11-12)2-6(9,10)4(7)8/h3-4H,2H2,1H3.
What are the key properties of 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one?
2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one has a molecular weight of 213.13 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 18713644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).