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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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).