4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one

C13H6ClF4N5O — CID 136947833

IUPAC4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)c(F)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H6ClF4N5O/c14-7-1-6(9-3-12(24)20-5-19-9)10(2-8(7)15)23-4-11(21-22-23)13(16,17)18/h1-5H,(H,19,20,24)
InChIKeyUQBPBJKGHXAHCL-UHFFFAOYSA-N
MW359.67 g/mol
LogP2.83
Rot. Bonds2

About 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one

4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136947833) has the molecular formula C13H6ClF4N5O and a molecular weight of 359.67 g/mol. Its IUPAC name is 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID136947833
Molecular FormulaC13H6ClF4N5O
Molecular Weight359.67 g/mol
Exact Mass359.02
IUPAC Name4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)c(F)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H6ClF4N5O/c14-7-1-6(9-3-12(24)20-5-19-9)10(2-8(7)15)23-4-11(21-22-23)13(16,17)18/h1-5H,(H,19,20,24)
InChIKeyUQBPBJKGHXAHCL-UHFFFAOYSA-N
XLogP2.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.67
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (CID 136947833) is 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)c(F)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1.
What is the InChIKey of 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is UQBPBJKGHXAHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4N5O/c14-7-1-6(9-3-12(24)20-5-19-9)10(2-8(7)15)23-4-11(21-22-23)13(16,17)18/h1-5H,(H,19,20,24).
What are the key properties of 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 359.67 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-fluoro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).