8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)

C47H28BrCl3F9N17 — CID 161131545

IUPAC8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Cc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Nc1nc(-c2ccc(Cl)cc2F)c(Br)c2nncn12
InChIInChI=1S/2C18H11ClF4N6.C11H6BrClFN5/c2*1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(19)6-12(11)20)27-17(24)29-7-25-28-16(14)29;12-8-9(6-2-1-5(13)3-7(6)14)17-11(15)19-4-16-18-10(8)19/h2*2-7H,1H3,(H2,24,27);1-4H,(H2,15,17)
InChIKeyUMGIJVYNLKKYBZ-UHFFFAOYSA-N
MW1188.10 g/mol
LogP12.04
Rot. Bonds5

About 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)

8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine) (PubChem CID 161131545) has the molecular formula C47H28BrCl3F9N17 and a molecular weight of 1188.10 g/mol. Its IUPAC name is 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine).

Molecular Properties

Compound Name8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)
PubChem CID161131545
Molecular FormulaC47H28BrCl3F9N17
Molecular Weight1188.10 g/mol
Exact Mass1185.08
IUPAC Name8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)
SMILESCc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Cc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Nc1nc(-c2ccc(Cl)cc2F)c(Br)c2nncn12
InChIInChI=1S/2C18H11ClF4N6.C11H6BrClFN5/c2*1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(19)6-12(11)20)27-17(24)29-7-25-28-16(14)29;12-8-9(6-2-1-5(13)3-7(6)14)17-11(15)19-4-16-18-10(8)19/h2*2-7H,1H3,(H2,24,27);1-4H,(H2,15,17)
InChIKeyUMGIJVYNLKKYBZ-UHFFFAOYSA-N
XLogP12.04
TPSA233.08 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.10
LogP ≤ 512.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine) with MolForge

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Related Compounds

US11312705, Example 52
CID 142427006
US11312705, Example 50
CID 142426970
US11312705, Example 59
CID 142426971
US11312705, Example 14
CID 142426983
6-(4-Chlorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;6-(3-fluorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine;3-methyl-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 70599031
4-[3-[5-(4-chloro-3-fluorophenyl)-1,3-dimethylpyrazol-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216949
7-(4-Chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)pyridin-4-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 142426966
7-chloro-5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;2-(4-fluoro-2-methyl-3H-inden-1-yl)ethanamine;N-[2-(4-fluoro-2-methyl-3H-inden-1-yl)ethyl]-5-(5-fluoro-3-pyridinyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157225370
8-Bromo-7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 157721277
5-Amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile;8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenylimidazo[1,2-c]pyrimidin-5-amine
CID 157934794
2-Bromo-6-(trifluoromethyl)pyridine;5-chloropyrazolo[1,5-a]pyrimidine;5-(2-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 158030714
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 158837612

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)?
The IUPAC name of 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine) (CID 161131545) is 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine).
What is the SMILES notation for 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)?
The canonical SMILES for 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine) is Cc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Cc1cc(-c2c(-c3ccc(Cl)cc3F)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Nc1nc(-c2ccc(Cl)cc2F)c(Br)c2nncn12.
What is the InChIKey of 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)?
The InChIKey is UMGIJVYNLKKYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H11ClF4N6.C11H6BrClFN5/c2*1-8-4-9(5-13(26-8)18(21,22)23)14-15(11-3-2-10(19)6-12(11)20)27-17(24)29-7-25-28-16(14)29;12-8-9(6-2-1-5(13)3-7(6)14)17-11(15)19-4-16-18-10(8)19/h2*2-7H,1H3,(H2,24,27);1-4H,(H2,15,17).
What are the key properties of 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)?
8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine) has a molecular weight of 1188.10 g/mol, XLogP of 12.04, 5 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(4-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-chloro-2-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine) is sourced from PubChem (CID 161131545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).