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

C30H24F11N9O2 — CID 142449994

IUPAC3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine
SMILESCC.CC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)nc21.FC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C14H8F6N4O.C14H10F5N5O.C2H6/c15-13(16,17)7-24-12-5-10(21-6-11(12)22-23-24)8-1-3-9(4-2-8)25-14(18,19)20;1-13(15,16)7-24-12-10(22-23-24)6-20-11(21-12)8-2-4-9(5-3-8)25-14(17,18)19;1-2/h1-6H,7H2;2-6H,7H2,1H3;1-2H3
InChIKeyRSSWYVZPKOXPCM-UHFFFAOYSA-N
MW751.56 g/mol
LogP8.42
Rot. Bonds7

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

3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine (PubChem CID 142449994) has the molecular formula C30H24F11N9O2 and a molecular weight of 751.56 g/mol. Its IUPAC name is 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine
PubChem CID142449994
Molecular FormulaC30H24F11N9O2
Molecular Weight751.56 g/mol
Exact Mass751.19
IUPAC Name3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine
SMILESCC.CC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)nc21.FC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cc21
InChIInChI=1S/C14H8F6N4O.C14H10F5N5O.C2H6/c15-13(16,17)7-24-12-5-10(21-6-11(12)22-23-24)8-1-3-9(4-2-8)25-14(18,19)20;1-13(15,16)7-24-12-10(22-23-24)6-20-11(21-12)8-2-4-9(5-3-8)25-14(17,18)19;1-2/h1-6H,7H2;2-6H,7H2,1H3;1-2H3
InChIKeyRSSWYVZPKOXPCM-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 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine 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 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine?
The IUPAC name of 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine (CID 142449994) is 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine.
What is the SMILES notation for 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine?
The canonical SMILES for 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine is CC.CC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)nc21.FC(F)(F)Cn1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cc21.
What is the InChIKey of 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine?
The InChIKey is RSSWYVZPKOXPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4O.C14H10F5N5O.C2H6/c15-13(16,17)7-24-12-5-10(21-6-11(12)22-23-24)8-1-3-9(4-2-8)25-14(18,19)20;1-13(15,16)7-24-12-10(22-23-24)6-20-11(21-12)8-2-4-9(5-3-8)25-14(17,18)19;1-2/h1-6H,7H2;2-6H,7H2,1H3;1-2H3.
What are the key properties of 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine?
3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine 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 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidine;ethane;1-(2,2,2-trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]triazolo[4,5-c]pyridine is sourced from PubChem (CID 142449994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).