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

C13H7F4N5O — CID 136969597

IUPAC4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(F)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H7F4N5O/c14-7-1-2-8(9-4-12(23)19-6-18-9)10(3-7)22-5-11(20-21-22)13(15,16)17/h1-6H,(H,18,19,23)
InChIKeyCXSXEDFQCANKGF-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.18
Rot. Bonds2

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

4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136969597) has the molecular formula C13H7F4N5O and a molecular weight of 325.23 g/mol. Its IUPAC name is 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID136969597
Molecular FormulaC13H7F4N5O
Molecular Weight325.23 g/mol
Exact Mass325.06
IUPAC Name4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2ccc(F)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H7F4N5O/c14-7-1-2-8(9-4-12(23)19-6-18-9)10(3-7)22-5-11(20-21-22)13(15,16)17/h1-6H,(H,18,19,23)
InChIKeyCXSXEDFQCANKGF-UHFFFAOYSA-N
XLogP2.18
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (CID 136969597) is 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2ccc(F)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1.
What is the InChIKey of 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is CXSXEDFQCANKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N5O/c14-7-1-2-8(9-4-12(23)19-6-18-9)10(3-7)22-5-11(20-21-22)13(15,16)17/h1-6H,(H,18,19,23).
What are the key properties of 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 325.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136969597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).