6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine

C34H32ClF8N9 — CID 142362518

IUPAC6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)C(C)Cc1ccc(Cl)c(-c2ccc3nnc(C(F)(F)F)n3n2)c1.CC(Cc1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1)C(F)(F)F
InChIInChI=1S/C18H18ClF3N4.C16H14F5N5/c1-10(2)11(3)8-12-4-5-14(19)13(9-12)15-6-7-16-23-24-17(18(20,21)22)26(16)25-15;1-9(16(19,20)21)7-11-4-3-10(8-22-11)12-5-6-13-23-24-14(15(2,17)18)26(13)25-12/h4-7,9-11H,8H2,1-3H3;3-6,8-9H,7H2,1-2H3
InChIKeyGDIJHTYVJZOXBS-UHFFFAOYSA-N
MW754.13 g/mol
LogP9.34
Rot. Bonds8

About 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362518) has the molecular formula C34H32ClF8N9 and a molecular weight of 754.13 g/mol. Its IUPAC name is 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362518
Molecular FormulaC34H32ClF8N9
Molecular Weight754.13 g/mol
Exact Mass753.23
IUPAC Name6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)C(C)Cc1ccc(Cl)c(-c2ccc3nnc(C(F)(F)F)n3n2)c1.CC(Cc1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1)C(F)(F)F
InChIInChI=1S/C18H18ClF3N4.C16H14F5N5/c1-10(2)11(3)8-12-4-5-14(19)13(9-12)15-6-7-16-23-24-17(18(20,21)22)26(16)25-15;1-9(16(19,20)21)7-11-4-3-10(8-22-11)12-5-6-13-23-24-14(15(2,17)18)26(13)25-12/h4-7,9-11H,8H2,1-3H3;3-6,8-9H,7H2,1-2H3
InChIKeyGDIJHTYVJZOXBS-UHFFFAOYSA-N
XLogP9.34
TPSA99.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.13
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-Chloro-5-methyl-2-[2-[2-(2-methyl-4-pyridinyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 165414851
6-Chloro-5-methyl-2-[2-[1-(2-methyl-4-pyridinyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 165414855
[3-(3-Chloro-5-trifluoromethyl-pyridin-2-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-cyclopropylmethyl-propyl-amine
CID 44392711
7-[[4-(2-Chlorophenyl)piperidin-1-yl]methyl]-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 68108429
4-(2-Chloro-5-methylphenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767212
US10246462, Example 10
CID 134324996
4-(3-(4-chloro-3-fluorobenzyl)-5-methyl-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146400
4-(3-(4-chloro-3-fluorobenzyl)-4,5-dihydro-3H-1,2,2a1,5-tetraazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 136996837
4-[(5R)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713229
4-[(5S)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145995626
4-[(5R)-5-[(4-chloro-3-fluorophenyl)methyl]-7-methyl-2,3,7,12-tetrazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145995637
US11376260, Example I-32S
CID 166596298

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362518) is 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)C(C)Cc1ccc(Cl)c(-c2ccc3nnc(C(F)(F)F)n3n2)c1.CC(Cc1ccc(-c2ccc3nnc(C(C)(F)F)n3n2)cn1)C(F)(F)F.
What is the InChIKey of 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GDIJHTYVJZOXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4.C16H14F5N5/c1-10(2)11(3)8-12-4-5-14(19)13(9-12)15-6-7-16-23-24-17(18(20,21)22)26(16)25-15;1-9(16(19,20)21)7-11-4-3-10(8-22-11)12-5-6-13-23-24-14(15(2,17)18)26(13)25-12/h4-7,9-11H,8H2,1-3H3;3-6,8-9H,7H2,1-2H3.
What are the key properties of 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 754.13 g/mol, XLogP of 9.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(2,3-dimethylbutyl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).