5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C11H3Cl2F2IN4 — CID 166514871

IUPAC5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cc(I)cc(F)c1-c1c(Cl)nc2ncnn2c1Cl
InChIInChI=1S/C11H3Cl2F2IN4/c12-9-8(7-5(14)1-4(16)2-6(7)15)10(13)20-11(19-9)17-3-18-20/h1-3H
InChIKeyZRGQHQYCICNNMX-UHFFFAOYSA-N
MW426.98 g/mol
LogP3.98
Rot. Bonds1

About 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 166514871) has the molecular formula C11H3Cl2F2IN4 and a molecular weight of 426.98 g/mol. Its IUPAC name is 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID166514871
Molecular FormulaC11H3Cl2F2IN4
Molecular Weight426.98 g/mol
Exact Mass425.87
IUPAC Name5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1cc(I)cc(F)c1-c1c(Cl)nc2ncnn2c1Cl
InChIInChI=1S/C11H3Cl2F2IN4/c12-9-8(7-5(14)1-4(16)2-6(7)15)10(13)20-11(19-9)17-3-18-20/h1-3H
InChIKeyZRGQHQYCICNNMX-UHFFFAOYSA-N
XLogP3.98
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.98
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5,7-dichloro-6-(2,4-difluoro-6-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 11336494
5-chloro-6-(2,6-difluoro-4-iodophenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;3,3-dimethylbutan-2-amine
CID 175387420
7-(bromomethyl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 87779510
5-chloro-N-cyclopropyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162646186
5,7-dichloro-6-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 22440103
5-chloro-N-(2-deuterio-3-methylbutan-2-yl)-6-(2,6-difluoro-4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 165025635
7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166799903
5,7-dichloro-6-[2-chloro-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 10133594
1-[5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-propylhydrazine
CID 58819889
5-chloro-6-(2,6-difluoro-4-methylphenyl)-7-(4-methylcyclohexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146739414
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56977470
5-chloro-6-(2,4,6-trifluorophenyl)-N-(2,4,4-trimethylpentan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 15483676

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 166514871) is 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1cc(I)cc(F)c1-c1c(Cl)nc2ncnn2c1Cl.
What is the InChIKey of 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZRGQHQYCICNNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3Cl2F2IN4/c12-9-8(7-5(14)1-4(16)2-6(7)15)10(13)20-11(19-9)17-3-18-20/h1-3H.
What are the key properties of 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 426.98 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-6-(2,6-difluoro-4-iodophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 166514871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).