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

C12H7Cl2N5O — CID 136947796

IUPAC4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)nc[nH]1
InChIInChI=1S/C12H7Cl2N5O/c13-7-1-2-10(19-5-11(14)17-18-19)8(3-7)9-4-12(20)16-6-15-9/h1-6H,(H,15,16,20)
InChIKeyXPCUWLJUZBLRQA-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.32
Rot. Bonds2

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

4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one (PubChem CID 136947796) has the molecular formula C12H7Cl2N5O and a molecular weight of 308.13 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one
PubChem CID136947796
Molecular FormulaC12H7Cl2N5O
Molecular Weight308.13 g/mol
Exact Mass307.00
IUPAC Name4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)nc[nH]1
InChIInChI=1S/C12H7Cl2N5O/c13-7-1-2-10(19-5-11(14)17-18-19)8(3-7)9-4-12(20)16-6-15-9/h1-6H,(H,15,16,20)
InChIKeyXPCUWLJUZBLRQA-UHFFFAOYSA-N
XLogP2.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[5-Chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[1-(1-phenyltriazol-4-yl)propyl]pyrimidin-4-one
CID 172221677
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-(3-chloro-6-(4-chloro-1H-1,2,3-triazol-1-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947800
6-(3-Chloro-2-fluoro-6-(1H-1,2,3-triazol-1-yl)phenyl)pyrimidin-4-ol
CID 136947801
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-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one (CID 136947796) is 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one is O=c1cc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)nc[nH]1.
What is the InChIKey of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is XPCUWLJUZBLRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N5O/c13-7-1-2-10(19-5-11(14)17-18-19)8(3-7)9-4-12(20)16-6-15-9/h1-6H,(H,15,16,20).
What are the key properties of 4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one?
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 308.13 g/mol, XLogP of 2.32, 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 136947796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).