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

C13H6Cl2F3N5O — CID 136947819

IUPAC4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)c(Cl)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H6Cl2F3N5O/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)
InChIKeyUANDOMVRLXYTAT-UHFFFAOYSA-N
MW376.13 g/mol
LogP3.34
Rot. Bonds2

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

4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136947819) has the molecular formula C13H6Cl2F3N5O and a molecular weight of 376.13 g/mol. Its IUPAC name is 4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID136947819
Molecular FormulaC13H6Cl2F3N5O
Molecular Weight376.13 g/mol
Exact Mass374.99
IUPAC Name4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)c(Cl)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H6Cl2F3N5O/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)
InChIKeyUANDOMVRLXYTAT-UHFFFAOYSA-N
XLogP3.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5-Chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl)pyrimidin-4(3H)-one
CID 136947796
2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
CID 118277478
6-(3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947800
6-(3-Chloro-2-fluoro-6-(1H-1,2,3-triazol-1-yl)phenyl)pyrimidin-4-ol
CID 136947801
6-{5-chloro-2-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947808
6-{5-Chloro-2-[4-(difluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947812
6-(3-chloro-6-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947817
1-(4-chloro-3-fluoro-2-(6-hydroxypyrimidin-4-yl)phenyl)-1H-1,2,3-triazole-4-carbonitrile
CID 136947818
6-[3-chloro-2-fluoro-6-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl]pyrimidin-4-ol
CID 136947824
6-{5-chloro-4-fluoro-2-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947833
6-(3-chloro-6-(4-(difluoromethyl)-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947836
6-{5-chloro-2-[4-(fluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136969570

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (CID 136947819) is 4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)c(Cl)cc2-n2cc(C(F)(F)F)nn2)nc[nH]1.
What is the InChIKey of 4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is UANDOMVRLXYTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3N5O/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-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 376.13 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dichloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).