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

C12H8ClN5O — CID 136947813

IUPAC4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2ccnn2)nc[nH]1
InChIInChI=1S/C12H8ClN5O/c13-8-1-2-11(18-4-3-16-17-18)9(5-8)10-6-12(19)15-7-14-10/h1-7H,(H,14,15,19)
InChIKeyLNPIKOSTZCQPHP-UHFFFAOYSA-N
MW273.68 g/mol
LogP1.67
Rot. Bonds2

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

4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one (PubChem CID 136947813) has the molecular formula C12H8ClN5O and a molecular weight of 273.68 g/mol. Its IUPAC name is 4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one
PubChem CID136947813
Molecular FormulaC12H8ClN5O
Molecular Weight273.68 g/mol
Exact Mass273.04
IUPAC Name4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2ccnn2)nc[nH]1
InChIInChI=1S/C12H8ClN5O/c13-8-1-2-11(18-4-3-16-17-18)9(5-8)10-6-12(19)15-7-14-10/h1-7H,(H,14,15,19)
InChIKeyLNPIKOSTZCQPHP-UHFFFAOYSA-N
XLogP1.67
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136969577
4-(5-chloro-2-fluorophenyl)-1H-pyrimidin-6-one
CID 136969559
ethyl 1-[4-chloro-2-(6-oxo-1H-pyrimidin-4-yl)phenyl]triazole-4-carboxylate
CID 137135843
4-(2-bromo-5-chlorophenyl)-1H-pyrimidin-6-one;methane
CID 159568727
4-[5-chloro-2-(triazol-1-yl)phenyl]-5-methylpyrimidine
CID 152539675
4-(2,3-dichlorophenyl)-1H-pyrimidin-6-one
CID 136691812
(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 118287571
5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one
CID 136969573
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-fluoro-1H-pyrimidin-6-one
CID 136969576
cis-(1R,2R)-2-[[4-chloro-2-(triazol-1-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 167795181
1-(2,5-difluorophenyl)triazole
CID 169324324
1-(2,3,5-trichlorophenyl)triazole
CID 146424938

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one (CID 136947813) is 4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)ccc2-n2ccnn2)nc[nH]1.
What is the InChIKey of 4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is LNPIKOSTZCQPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O/c13-8-1-2-11(18-4-3-16-17-18)9(5-8)10-6-12(19)15-7-14-10/h1-7H,(H,14,15,19).
What are the key properties of 4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one?
4-[5-chloro-2-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 273.68 g/mol, XLogP of 1.67, 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-(triazol-1-yl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).