4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one

C8H8F3N5O — CID 156798115

IUPAC4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2cnn(CC(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C8H8F3N5O/c1-15-6(13-14-7(15)17)5-2-12-16(3-5)4-8(9,10)11/h2-3H,4H2,1H3,(H,14,17)
InChIKeyCOHATHLRHGNMLX-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.53
Rot. Bonds2

About 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one

4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 156798115) has the molecular formula C8H8F3N5O and a molecular weight of 247.18 g/mol. Its IUPAC name is 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID156798115
Molecular FormulaC8H8F3N5O
Molecular Weight247.18 g/mol
Exact Mass247.07
IUPAC Name4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2cnn(CC(F)(F)F)c2)n[nH]c1=O
InChIInChI=1S/C8H8F3N5O/c1-15-6(13-14-7(15)17)5-2-12-16(3-5)4-8(9,10)11/h2-3H,4H2,1H3,(H,14,17)
InChIKeyCOHATHLRHGNMLX-UHFFFAOYSA-N
XLogP0.53
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one (CID 156798115) is 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one is Cn1c(-c2cnn(CC(F)(F)F)c2)n[nH]c1=O.
What is the InChIKey of 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is COHATHLRHGNMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O/c1-15-6(13-14-7(15)17)5-2-12-16(3-5)4-8(9,10)11/h2-3H,4H2,1H3,(H,14,17).
What are the key properties of 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 247.18 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 156798115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).