4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one

C13H9ClFN5O — CID 136947824

IUPAC4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one
SMILESCc1cn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)nn1
InChIInChI=1S/C13H9ClFN5O/c1-7-5-20(19-18-7)10-3-2-8(14)13(15)12(10)9-4-11(21)17-6-16-9/h2-6H,1H3,(H,16,17,21)
InChIKeyFIKGJVXSWYYVOP-UHFFFAOYSA-N
MW305.70 g/mol
LogP2.12
Rot. Bonds2

About 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one

4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one (PubChem CID 136947824) has the molecular formula C13H9ClFN5O and a molecular weight of 305.70 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one
PubChem CID136947824
Molecular FormulaC13H9ClFN5O
Molecular Weight305.70 g/mol
Exact Mass305.05
IUPAC Name4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one
SMILESCc1cn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)nn1
InChIInChI=1S/C13H9ClFN5O/c1-7-5-20(19-18-7)10-3-2-8(14)13(15)12(10)9-4-11(21)17-6-16-9/h2-6H,1H3,(H,16,17,21)
InChIKeyFIKGJVXSWYYVOP-UHFFFAOYSA-N
XLogP2.12
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one (CID 136947824) is 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one is Cc1cn(-c2ccc(Cl)c(F)c2-c2cc(=O)[nH]cn2)nn1.
What is the InChIKey of 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is FIKGJVXSWYYVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5O/c1-7-5-20(19-18-7)10-3-2-8(14)13(15)12(10)9-4-11(21)17-6-16-9/h2-6H,1H3,(H,16,17,21).
What are the key properties of 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one?
4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 305.70 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-6-(4-methyltriazol-1-yl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).