4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one

C15H11ClFN5O — CID 136947817

IUPAC4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3cc(C4CC4)nn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C15H11ClFN5O/c16-9-3-4-12(22-6-11(20-21-22)8-1-2-8)14(15(9)17)10-5-13(23)19-7-18-10/h3-8H,1-2H2,(H,18,19,23)
InChIKeyFUCRCMJRLMIRHK-UHFFFAOYSA-N
MW331.74 g/mol
LogP2.69
Rot. Bonds3

About 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one

4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one (PubChem CID 136947817) has the molecular formula C15H11ClFN5O and a molecular weight of 331.74 g/mol. Its IUPAC name is 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one
PubChem CID136947817
Molecular FormulaC15H11ClFN5O
Molecular Weight331.74 g/mol
Exact Mass331.06
IUPAC Name4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2c(-n3cc(C4CC4)nn3)ccc(Cl)c2F)nc[nH]1
InChIInChI=1S/C15H11ClFN5O/c16-9-3-4-12(22-6-11(20-21-22)8-1-2-8)14(15(9)17)10-5-13(23)19-7-18-10/h3-8H,1-2H2,(H,18,19,23)
InChIKeyFUCRCMJRLMIRHK-UHFFFAOYSA-N
XLogP2.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 49814808
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
6-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-[(10R,14S)-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrimidin-4-one
CID 118287644
1-(4-Chloro-3-fluoro-2-propan-2-ylphenyl)triazole-4-carboxamide
CID 121263041
6-[3-Chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-3-(4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
CID 123623596
5-[5-Chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-ethylpyridazin-3-one
CID 123671958
6-[5-Chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-methoxy-1,4-dihydropyrimidine
CID 126749048
(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-14-fluoro-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,9-dione
CID 134519940
(4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
CID 134519981
(4R,8S)-8-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
CID 134535187
(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
CID 134535196

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one (CID 136947817) is 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one is O=c1cc(-c2c(-n3cc(C4CC4)nn3)ccc(Cl)c2F)nc[nH]1.
What is the InChIKey of 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one?
The InChIKey is FUCRCMJRLMIRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN5O/c16-9-3-4-12(22-6-11(20-21-22)8-1-2-8)14(15(9)17)10-5-13(23)19-7-18-10/h3-8H,1-2H2,(H,18,19,23).
What are the key properties of 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one?
4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one has a molecular weight of 331.74 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-6-(4-cyclopropyltriazol-1-yl)-2-fluorophenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).