1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine

C30H24F11N9O2 — CID 142449978

IUPAC1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine
SMILESCC.CC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cc21.FC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F5N4O.C13H7F6N5O.C2H6/c1-14(16,17)8-24-13-6-11(21-7-12(13)22-23-24)9-2-4-10(5-3-9)25-15(18,19)20;14-12(15,16)6-24-11-9(22-23-24)5-20-10(21-11)7-1-3-8(4-2-7)25-13(17,18)19;1-2/h2-7H,8H2,1H3;1-5H,6H2;1-2H3
InChIKeyVSELNRJZBKKGID-UHFFFAOYSA-N
MW751.56 g/mol
LogP8.42
Rot. Bonds7

About 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine

1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine (PubChem CID 142449978) has the molecular formula C30H24F11N9O2 and a molecular weight of 751.56 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine
PubChem CID142449978
Molecular FormulaC30H24F11N9O2
Molecular Weight751.56 g/mol
Exact Mass751.19
IUPAC Name1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine
SMILESCC.CC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cc21.FC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C15H11F5N4O.C13H7F6N5O.C2H6/c1-14(16,17)8-24-13-6-11(21-7-12(13)22-23-24)9-2-4-10(5-3-9)25-15(18,19)20;14-12(15,16)6-24-11-9(22-23-24)5-20-10(21-11)7-1-3-8(4-2-7)25-13(17,18)19;1-2/h2-7H,8H2,1H3;1-5H,6H2;1-2H3
InChIKeyVSELNRJZBKKGID-UHFFFAOYSA-N
XLogP8.42
TPSA118.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.56
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine with MolForge

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Related Compounds

E-2212
CID 46854987
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
Methyl substituted pyrazole, 27
CID 23648674
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
1-Methyl-2-[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxymethyl]-1H-benzoimidazole
CID 23648644
Methyl substituted pyrazole, 28
CID 23648676
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 44223357
8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
4-(azetidin-1-yl)-5-[5-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181883

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine (CID 142449978) is 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine is CC.CC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cc21.FC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine?
The InChIKey is VSELNRJZBKKGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O.C13H7F6N5O.C2H6/c1-14(16,17)8-24-13-6-11(21-7-12(13)22-23-24)9-2-4-10(5-3-9)25-15(18,19)20;14-12(15,16)6-24-11-9(22-23-24)5-20-10(21-11)7-1-3-8(4-2-7)25-13(17,18)19;1-2/h2-7H,8H2,1H3;1-5H,6H2;1-2H3.
What are the key properties of 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine?
1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine has a molecular weight of 751.56 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine;ethane;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 142449978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).