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

C13H7ClF3N5O — CID 118277478

IUPAC2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)[nH]1
InChIInChI=1S/C13H7ClF3N5O/c14-7-1-2-9(22-6-10(20-21-22)13(15,16)17)8(5-7)12-18-4-3-11(23)19-12/h1-6H,(H,18,19,23)
InChIKeyIVGAHJQRWQPRIQ-UHFFFAOYSA-N
MW341.68 g/mol
LogP2.69
Rot. Bonds2

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

2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (PubChem CID 118277478) has the molecular formula C13H7ClF3N5O and a molecular weight of 341.68 g/mol. Its IUPAC name is 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
PubChem CID118277478
Molecular FormulaC13H7ClF3N5O
Molecular Weight341.68 g/mol
Exact Mass341.03
IUPAC Name2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)[nH]1
InChIInChI=1S/C13H7ClF3N5O/c14-7-1-2-9(22-6-10(20-21-22)13(15,16)17)8(5-7)12-18-4-3-11(23)19-12/h1-6H,(H,18,19,23)
InChIKeyIVGAHJQRWQPRIQ-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

1-(4-chloro-2-cyanophenyl)-N-(4-fluorophenyl)triazole-4-carboxamide
CID 172465066
2-[1-(4-chlorophenyl)triazol-4-yl]-3H-quinazolin-4-one
CID 155816148
6-(5-Chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl)pyrimidin-4(3H)-one
CID 136947796
5-[5-Chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-ethylpyridazin-3-one
CID 123671958
6-[5-Chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
CID 126749048
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-methoxy-3-methyl-4H-pyrimidine
CID 134333258
(4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
CID 134535187
(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
CID 134535196
6-[5-Chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
CID 135195528
(3R,6R,10S)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-iminoethyl)-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
CID 135279635
(3R,6R,10S)-3-(2-aminoethyl)-10-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-6-methyl-4-azabicyclo[9.3.1]pentadeca-1(15),11,13-trien-5-one
CID 135279679
6-(3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947800

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one (CID 118277478) is 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is O=c1ccnc(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)[nH]1.
What is the InChIKey of 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is IVGAHJQRWQPRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N5O/c14-7-1-2-9(22-6-10(20-21-22)13(15,16)17)8(5-7)12-18-4-3-11(23)19-12/h1-6H,(H,18,19,23).
What are the key properties of 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one?
2-[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 2-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 118277478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).