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

C10H8F3N3O — CID 3519473

IUPAC3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3O/c1-6-14-15-9(17)16(6)8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,15,17)
InChIKeyUHBOBJVSGUYSJN-UHFFFAOYSA-N
MW243.19 g/mol
LogP1.89
Rot. Bonds1

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

3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 3519473) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID3519473
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N3O/c1-6-14-15-9(17)16(6)8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,15,17)
InChIKeyUHBOBJVSGUYSJN-UHFFFAOYSA-N
XLogP1.89
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 3519473) is 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UHBOBJVSGUYSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O/c1-6-14-15-9(17)16(6)8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3,(H,15,17).
What are the key properties of 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 243.19 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 3519473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).