6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine

C16H14ClF3N4 — CID 166827228

IUPAC6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine
SMILESCC1([C@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)CC(Cl)=Nn2ncnc21
InChIInChI=1S/C16H14ClF3N4/c1-15(7-13(17)23-24-14(15)21-8-22-24)12-6-11(12)9-2-4-10(5-3-9)16(18,19)20/h2-5,8,11-12H,6-7H2,1H3/t11-,12+,15?/m1/s1
InChIKeyOYIIJJRSUZLDQV-ZVORSSOTSA-N
MW354.76 g/mol
LogP4.16
Rot. Bonds2

About 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine

6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine (PubChem CID 166827228) has the molecular formula C16H14ClF3N4 and a molecular weight of 354.76 g/mol. Its IUPAC name is 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine.

Molecular Properties

Compound Name6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine
PubChem CID166827228
Molecular FormulaC16H14ClF3N4
Molecular Weight354.76 g/mol
Exact Mass354.09
IUPAC Name6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine
SMILESCC1([C@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)CC(Cl)=Nn2ncnc21
InChIInChI=1S/C16H14ClF3N4/c1-15(7-13(17)23-24-14(15)21-8-22-24)12-6-11(12)9-2-4-10(5-3-9)16(18,19)20/h2-5,8,11-12H,6-7H2,1H3/t11-,12+,15?/m1/s1
InChIKeyOYIIJJRSUZLDQV-ZVORSSOTSA-N
XLogP4.16
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R)-1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1,2,4-triazole
CID 97124140
3-[2-Chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole
CID 67558015
3-[2-[2-Fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazole
CID 141502690
5-[2-(Chloromethyl)-3-(4-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole
CID 66033271
5-[2-(Chloromethyl)-3-(4-fluorophenyl)propyl]-1-methyl-1,2,4-triazole
CID 66034816
5-[2-(Chloromethyl)-3-(4-fluorophenyl)propyl]-1-propyl-1,2,4-triazole
CID 66035036
5-[2-(Chloromethyl)-3-(4-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 66035477
5-[2-(Chloromethyl)-3-(3-fluorophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 66047913
5-[2-(Chloromethyl)-3-(3-fluorophenyl)propyl]-1-methyl-1,2,4-triazole
CID 66048794
5-[2-(Chloromethyl)-3-(3-fluorophenyl)propyl]-1-propyl-1,2,4-triazole
CID 66048795
5-[2-(Chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-1,2,4-triazole
CID 66049432
5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-3-(1-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72847265

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine?
The IUPAC name of 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine (CID 166827228) is 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine.
What is the SMILES notation for 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine?
The canonical SMILES for 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine is CC1([C@H]2C[C@@H]2c2ccc(C(F)(F)F)cc2)CC(Cl)=Nn2ncnc21.
What is the InChIKey of 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine?
The InChIKey is OYIIJJRSUZLDQV-ZVORSSOTSA-N. The full InChI is InChI=1S/C16H14ClF3N4/c1-15(7-13(17)23-24-14(15)21-8-22-24)12-6-11(12)9-2-4-10(5-3-9)16(18,19)20/h2-5,8,11-12H,6-7H2,1H3/t11-,12+,15?/m1/s1.
What are the key properties of 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine?
6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine has a molecular weight of 354.76 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-8-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]-7H-[1,2,4]triazolo[1,5-b]pyridazine is sourced from PubChem (CID 166827228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).