4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol

C43H29Cl2F3N8O4 — CID 159452227

IUPAC4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
SMILESOc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)nn3c2)c1.Oc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(Oc5ccccc5)cc4)nn3c2)c1
InChIInChI=1S/C24H17ClN4O2.C19H12ClF3N4O2/c25-22-12-9-18(30)14-21(22)16-6-13-23-27-24(28-29(23)15-16)26-17-7-10-20(11-8-17)31-19-4-2-1-3-5-19;20-16-7-4-13(28)9-15(16)11-1-8-17-25-18(26-27(17)10-11)24-12-2-5-14(6-3-12)29-19(21,22)23/h1-15,30H,(H,26,28);1-10,28H,(H,24,26)
InChIKeyLTNGMLIFOYKGOA-UHFFFAOYSA-N
MW849.66 g/mol
LogP11.69
Rot. Bonds9

About 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol

4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol (PubChem CID 159452227) has the molecular formula C43H29Cl2F3N8O4 and a molecular weight of 849.66 g/mol. Its IUPAC name is 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
PubChem CID159452227
Molecular FormulaC43H29Cl2F3N8O4
Molecular Weight849.66 g/mol
Exact Mass848.16
IUPAC Name4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
SMILESOc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)nn3c2)c1.Oc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(Oc5ccccc5)cc4)nn3c2)c1
InChIInChI=1S/C24H17ClN4O2.C19H12ClF3N4O2/c25-22-12-9-18(30)14-21(22)16-6-13-23-27-24(28-29(23)15-16)26-17-7-10-20(11-8-17)31-19-4-2-1-3-5-19;20-16-7-4-13(28)9-15(16)11-1-8-17-25-18(26-27(17)10-11)24-12-2-5-14(6-3-12)29-19(21,22)23/h1-15,30H,(H,26,28);1-10,28H,(H,24,26)
InChIKeyLTNGMLIFOYKGOA-UHFFFAOYSA-N
XLogP11.69
TPSA143.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.66
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol with MolForge

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Related Compounds

4-Chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
CID 46892142
N-(4-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662316
6-(2-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 141272174
6-chloro-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 157267801
1-(pyridin-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenol
CID 157303247
6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;4-isocyanocyclohexan-1-amine;N-(4-isocyanocyclohexyl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 157615692
4-Amino-2-methylbutan-2-ol;6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;2-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-2-ol
CID 157632806
4-Amino-2-methylbutan-2-ol;6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;methane;2-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]butan-2-ol
CID 157690880
6-Chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;cyclohexane-1,4-diol;methane;4-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxycyclohexan-1-ol
CID 157745754
6-Chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;cyclohexane-1,4-diamine;methane;4-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxycyclohexan-1-amine
CID 157809355
6-chloro-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;cyclohexane-1,4-diamine;methane;4-N-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
CID 158652590
2-(4-Aminocyclohexyl)propan-2-ol;2-[4-[[7-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol;5-chloro-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine;5,7-dichloro-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;methane
CID 159092186

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The IUPAC name of 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol (CID 159452227) is 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol.
What is the SMILES notation for 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The canonical SMILES for 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol is Oc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)nn3c2)c1.Oc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(Oc5ccccc5)cc4)nn3c2)c1.
What is the InChIKey of 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The InChIKey is LTNGMLIFOYKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2.C19H12ClF3N4O2/c25-22-12-9-18(30)14-21(22)16-6-13-23-27-24(28-29(23)15-16)26-17-7-10-20(11-8-17)31-19-4-2-1-3-5-19;20-16-7-4-13(28)9-15(16)11-1-8-17-25-18(26-27(17)10-11)24-12-2-5-14(6-3-12)29-19(21,22)23/h1-15,30H,(H,26,28);1-10,28H,(H,24,26).
What are the key properties of 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol has a molecular weight of 849.66 g/mol, XLogP of 11.69, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(4-phenoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol is sourced from PubChem (CID 159452227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).