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

C12H6Cl2FN5O — CID 136969576

IUPAC4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)c1F
InChIInChI=1S/C12H6Cl2FN5O/c13-6-1-2-8(20-4-9(14)18-19-20)7(3-6)11-10(15)12(21)17-5-16-11/h1-5H,(H,16,17,21)
InChIKeyNRZIMNHZMZQGHC-UHFFFAOYSA-N
MW326.12 g/mol
LogP2.46
Rot. Bonds2

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

4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one (PubChem CID 136969576) has the molecular formula C12H6Cl2FN5O and a molecular weight of 326.12 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one
PubChem CID136969576
Molecular FormulaC12H6Cl2FN5O
Molecular Weight326.12 g/mol
Exact Mass324.99
IUPAC Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)c1F
InChIInChI=1S/C12H6Cl2FN5O/c13-6-1-2-8(20-4-9(14)18-19-20)7(3-6)11-10(15)12(21)17-5-16-11/h1-5H,(H,16,17,21)
InChIKeyNRZIMNHZMZQGHC-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

5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136969573
5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]pyrimidine
CID 150249800
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-1-methylpyrimidin-2-one
CID 167170017
5-chloro-2-(4-chlorotriazol-1-yl)benzamide
CID 167015047
1-[4-chloro-2-(5-fluoro-2-oxo-1H-pyridin-4-yl)phenyl]triazole-4-carbonitrile
CID 171779042
5-chloro-4-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1H-pyridazin-6-one
CID 172555198
ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate
CID 137135843
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]-5-fluoropyrimidin-4-one
CID 141456635
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-ethenyl-2-methoxypyridine
CID 167169918
2-chloro-N-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]acetamide
CID 162758267
(2aS,3S,8bR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-5-one
CID 167222760
4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136969577

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one (CID 136969576) is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one is O=c1[nH]cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)c1F.
What is the InChIKey of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one?
The InChIKey is NRZIMNHZMZQGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FN5O/c13-6-1-2-8(20-4-9(14)18-19-20)7(3-6)11-10(15)12(21)17-5-16-11/h1-5H,(H,16,17,21).
What are the key properties of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one?
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-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-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one is sourced from PubChem (CID 136969576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).