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

C4H4F3N3O — CID 11105735

IUPAC4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCn1c(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C4H4F3N3O/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
InChIKeyOBKUFPKPQLWJHJ-UHFFFAOYSA-N
MW167.09 g/mol
LogP0.13
Rot. Bonds

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

4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one (PubChem CID 11105735) has the molecular formula C4H4F3N3O and a molecular weight of 167.09 g/mol. Its IUPAC name is 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
PubChem CID11105735
Molecular FormulaC4H4F3N3O
Molecular Weight167.09 g/mol
Exact Mass167.03
IUPAC Name4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCn1c(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C4H4F3N3O/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
InChIKeyOBKUFPKPQLWJHJ-UHFFFAOYSA-N
XLogP0.13
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one (CID 11105735) is 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one is Cn1c(C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is OBKUFPKPQLWJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3O/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11).
What are the key properties of 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one?
4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 167.09 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 11105735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).