(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine

C18H18F3N5O — CID 6976159

IUPAC(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
SMILESC[C@H]1CN(c2ccc3nnc(-c4ccc(C(F)(F)F)cc4)n3n2)C[C@H](C)O1
InChIInChI=1S/C18H18F3N5O/c1-11-9-25(10-12(2)27-11)16-8-7-15-22-23-17(26(15)24-16)13-3-5-14(6-4-13)18(19,20)21/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZNIXBRNPNSAPLT-RYUDHWBXSA-N
MW377.37 g/mol
LogP3.42
Rot. Bonds2

About (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine

(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine (PubChem CID 6976159) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine.

Molecular Properties

Compound Name(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
PubChem CID6976159
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
SMILESC[C@H]1CN(c2ccc3nnc(-c4ccc(C(F)(F)F)cc4)n3n2)C[C@H](C)O1
InChIInChI=1S/C18H18F3N5O/c1-11-9-25(10-12(2)27-11)16-8-7-15-22-23-17(26(15)24-16)13-3-5-14(6-4-13)18(19,20)21/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZNIXBRNPNSAPLT-RYUDHWBXSA-N
XLogP3.42
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 94546899
2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]morpholine
CID 171714626
6-(3-ethylazetidin-1-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149788
4-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidin-3-amine
CID 106950668
6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133322991
[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]methanol
CID 67340864
6-(4-ethylpiperazin-1-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 122175947
6-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67340307
N-[1-(3-cyclobutyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-N-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 134161451
6-[(3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149712
3-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 5308225
6-[4-(2,3-dimethylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 163348814

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine?
The IUPAC name of (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine (CID 6976159) is (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine.
What is the SMILES notation for (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine?
The canonical SMILES for (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine is C[C@H]1CN(c2ccc3nnc(-c4ccc(C(F)(F)F)cc4)n3n2)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine?
The InChIKey is ZNIXBRNPNSAPLT-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-11-9-25(10-12(2)27-11)16-8-7-15-22-23-17(26(15)24-16)13-3-5-14(6-4-13)18(19,20)21/h3-8,11-12H,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine?
(2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine has a molecular weight of 377.37 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine is sourced from PubChem (CID 6976159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).