4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one

C12H6Cl2FN5O — CID 136947800

IUPAC4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C12H6Cl2FN5O/c13-6-1-2-8(20-4-9(14)18-19-20)11(12(6)15)7-3-10(21)17-5-16-7/h1-5H,(H,16,17,21)
InChIKeyMBCGIAKDXRYODL-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.46
Rot. Bonds2

About 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one

4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one (PubChem CID 136947800) has the molecular formula C12H6Cl2FN5O and a molecular weight of 326.12 g/mol. Its IUPAC name is 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one
PubChem CID136947800
Molecular FormulaC12H6Cl2FN5O
Molecular Weight326.12 g/mol
Exact Mass324.99
IUPAC Name4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C12H6Cl2FN5O/c13-6-1-2-8(20-4-9(14)18-19-20)11(12(6)15)7-3-10(21)17-5-16-7/h1-5H,(H,16,17,21)
InChIKeyMBCGIAKDXRYODL-UHFFFAOYSA-N
XLogP2.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 52.46
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
4-[5-Chloro-2-(4-chlorotriazol-1-yl)phenyl]-1-(6-fluorohexan-2-yl)-2,3-dihydropyridin-6-one
CID 123691281
(6S,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
CID 126509748
(6R,14S)-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-2,8-diazatricyclo[13.3.1.02,6]nonadeca-1(18),15(19),16-triene-3,7-dione
CID 126510066
(10R,14S)-3-acetyl-14-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-10-methyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(18),15(19),16-trien-9-one
CID 126537510
(6R,13S)-13-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-16-fluoro-2,8-diazatricyclo[12.3.1.02,6]octadeca-1(17),14(18),15-triene-3,7-dione
CID 126545986
(4R,8S)-8-[4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
CID 134535200
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-(3-Chloro-2-fluoro-6-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)pyrimidin-4-ol
CID 136947809
6-{5-Chloro-2-[4-(difluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947812

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one (CID 136947800) is 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one is O=c1cc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)nc[nH]1.
What is the InChIKey of 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one?
The InChIKey is MBCGIAKDXRYODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FN5O/c13-6-1-2-8(20-4-9(14)18-19-20)11(12(6)15)7-3-10(21)17-5-16-7/h1-5H,(H,16,17,21).
What are the key properties of 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one?
4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one has a molecular weight of 326.12 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).