4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one

C4H6FN3O — CID 89205969

IUPAC4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1CF
InChIInChI=1S/C4H6FN3O/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9)
InChIKeyBOFDFHIGPCHEFP-UHFFFAOYSA-N
MW131.11 g/mol
LogP-0.19
Rot. Bonds1

About 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one

4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 89205969) has the molecular formula C4H6FN3O and a molecular weight of 131.11 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID89205969
Molecular FormulaC4H6FN3O
Molecular Weight131.11 g/mol
Exact Mass131.05
IUPAC Name4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1CF
InChIInChI=1S/C4H6FN3O/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9)
InChIKeyBOFDFHIGPCHEFP-UHFFFAOYSA-N
XLogP-0.19
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.11
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one (CID 89205969) is 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1CF.
What is the InChIKey of 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is BOFDFHIGPCHEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FN3O/c1-3-6-7-4(9)8(3)2-5/h2H2,1H3,(H,7,9).
What are the key properties of 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one?
4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 131.11 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 89205969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).