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

C16H13F4N5O — CID 137029172

IUPAC4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-n2cnc(C(C)c3ccc(C(F)(F)F)cc3F)n2)cc(=O)[nH]1
InChIInChI=1S/C16H13F4N5O/c1-8(11-4-3-10(5-12(11)17)16(18,19)20)15-21-7-25(24-15)13-6-14(26)23-9(2)22-13/h3-8H,1-2H3,(H,22,23,26)
InChIKeyMSPWVAWHMZNDRD-UHFFFAOYSA-N
MW367.31 g/mol
LogP2.97
Rot. Bonds3

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

4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029172) has the molecular formula C16H13F4N5O and a molecular weight of 367.31 g/mol. Its IUPAC name is 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029172
Molecular FormulaC16H13F4N5O
Molecular Weight367.31 g/mol
Exact Mass367.11
IUPAC Name4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-n2cnc(C(C)c3ccc(C(F)(F)F)cc3F)n2)cc(=O)[nH]1
InChIInChI=1S/C16H13F4N5O/c1-8(11-4-3-10(5-12(11)17)16(18,19)20)15-21-7-25(24-15)13-6-14(26)23-9(2)22-13/h3-8H,1-2H3,(H,22,23,26)
InChIKeyMSPWVAWHMZNDRD-UHFFFAOYSA-N
XLogP2.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029172) is 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-n2cnc(C(C)c3ccc(C(F)(F)F)cc3F)n2)cc(=O)[nH]1.
What is the InChIKey of 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MSPWVAWHMZNDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O/c1-8(11-4-3-10(5-12(11)17)16(18,19)20)15-21-7-25(24-15)13-6-14(26)23-9(2)22-13/h3-8H,1-2H3,(H,22,23,26).
What are the key properties of 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 367.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1,2,4-triazol-1-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).