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

C12H7ClFN5O — CID 136947801

IUPAC4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3ccnn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C12H7ClFN5O/c13-7-1-2-9(19-4-3-17-18-19)11(12(7)14)8-5-10(20)16-6-15-8/h1-6H,(H,15,16,20)
InChIKeyNBYHVLFEFFUYKB-UHFFFAOYSA-N
MW291.67 g/mol
LogP1.81
Rot. Bonds2

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

4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one (PubChem CID 136947801) has the molecular formula C12H7ClFN5O and a molecular weight of 291.67 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one
PubChem CID136947801
Molecular FormulaC12H7ClFN5O
Molecular Weight291.67 g/mol
Exact Mass291.03
IUPAC Name4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3ccnn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C12H7ClFN5O/c13-7-1-2-9(19-4-3-17-18-19)11(12(7)14)8-5-10(20)16-6-15-8/h1-6H,(H,15,16,20)
InChIKeyNBYHVLFEFFUYKB-UHFFFAOYSA-N
XLogP1.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.67
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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-[5-Chloro-2-[4-(fluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
CID 135195528
6-(3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947800
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
6-(3-chloro-6-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947817
1-(4-chloro-3-fluoro-2-(6-hydroxypyrimidin-4-yl)phenyl)-1H-1,2,3-triazole-4-carbonitrile
CID 136947818
6-{4,5-dichloro-2-[4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947819

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one (CID 136947801) is 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2c(-n3ccnn3)ccc(Cl)c2F)nc[nH]1.
What is the InChIKey of 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is NBYHVLFEFFUYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN5O/c13-7-1-2-9(19-4-3-17-18-19)11(12(7)14)8-5-10(20)16-6-15-8/h1-6H,(H,15,16,20).
What are the key properties of 4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one?
4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 291.67 g/mol, XLogP of 1.81, 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-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).