4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one

C16H13F4N5O — CID 137029230

IUPAC4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2n[nH]c(C(C)c3ccc(C(F)(F)F)cc3F)n2)cc(=O)[nH]1
InChIInChI=1S/C16H13F4N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-7H,1-2H3,(H,21,22,26)(H,23,24,25)
InChIKeyQUQRTKXSBQQDON-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.17
Rot. Bonds3

About 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029230) has the molecular formula C16H13F4N5O and a molecular weight of 367.31 g/mol. Its IUPAC name is 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029230
Molecular FormulaC16H13F4N5O
Molecular Weight367.31 g/mol
Exact Mass367.11
IUPAC Name4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2n[nH]c(C(C)c3ccc(C(F)(F)F)cc3F)n2)cc(=O)[nH]1
InChIInChI=1S/C16H13F4N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-7H,1-2H3,(H,21,22,26)(H,23,24,25)
InChIKeyQUQRTKXSBQQDON-UHFFFAOYSA-N
XLogP3.17
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029171
4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029172
4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029178
4-[5-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029191
4-[5-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029192
2-methyl-4-[(8S)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029194
2-methyl-4-[8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029196
4-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-8-methyl-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029221
2-methyl-4-[(8S)-8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029238
2-methyl-4-[8-methyl-8-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1H-pyrimidin-6-one
CID 137029239
4-[5-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029251
4-[5-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029258

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029230) is 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2n[nH]c(C(C)c3ccc(C(F)(F)F)cc3F)n2)cc(=O)[nH]1.
What is the InChIKey of 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is QUQRTKXSBQQDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-7H,1-2H3,(H,21,22,26)(H,23,24,25).
What are the key properties of 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 367.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).