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

C13H7ClF3N5O — CID 136947808

IUPAC4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H7ClF3N5O/c14-7-1-2-10(22-5-11(20-21-22)13(15,16)17)8(3-7)9-4-12(23)19-6-18-9/h1-6H,(H,18,19,23)
InChIKeyARNZYRBXMAGCIZ-UHFFFAOYSA-N
MW341.68 g/mol
LogP2.69
Rot. Bonds2

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

4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 136947808) has the molecular formula C13H7ClF3N5O and a molecular weight of 341.68 g/mol. Its IUPAC name is 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID136947808
Molecular FormulaC13H7ClF3N5O
Molecular Weight341.68 g/mol
Exact Mass341.03
IUPAC Name4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)nc[nH]1
InChIInChI=1S/C13H7ClF3N5O/c14-7-1-2-10(22-5-11(20-21-22)13(15,16)17)8(3-7)9-4-12(23)19-6-18-9/h1-6H,(H,18,19,23)
InChIKeyARNZYRBXMAGCIZ-UHFFFAOYSA-N
XLogP2.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.68
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chloro-2-(4-(trifluoromethyl)triazol-1-yl)phenyl)-5-methoxy-1H-pyridin-2-one
CID 139489486
6-(5-Chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl)pyrimidin-4(3H)-one
CID 136947796
1-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 72101690
1-(4-Chlorophenyl)-N-[(3,4-difluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
CID 91712884
2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
CID 118277478
5-[5-Chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-ethylpyridazin-3-one
CID 123671958
2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethylcarbamic acid
CID 126506656
2-[(3S,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile
CID 126506672
2-[(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-5-oxo-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetonitrile
CID 126508657
(10R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
CID 126537116
(6R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
CID 126544238
(6R)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
CID 126544240

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (CID 136947808) is 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)nc[nH]1.
What is the InChIKey of 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is ARNZYRBXMAGCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N5O/c14-7-1-2-10(22-5-11(20-21-22)13(15,16)17)8(3-7)9-4-12(23)19-6-18-9/h1-6H,(H,18,19,23).
What are the key properties of 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 341.68 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).