3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

C19H12F4N4S — CID 43935660

IUPAC3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(-c2nnc3ccc(SCc4cccc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C19H12F4N4S/c20-15-6-4-13(5-7-15)18-25-24-16-8-9-17(26-27(16)18)28-11-12-2-1-3-14(10-12)19(21,22)23/h1-10H,11H2
InChIKeyHIGICMPZOTVPFO-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.24
Rot. Bonds4

About 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 43935660) has the molecular formula C19H12F4N4S and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID43935660
Molecular FormulaC19H12F4N4S
Molecular Weight404.39 g/mol
Exact Mass404.07
IUPAC Name3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccc(-c2nnc3ccc(SCc4cccc(C(F)(F)F)c4)nn23)cc1
InChIInChI=1S/C19H12F4N4S/c20-15-6-4-13(5-7-15)18-25-24-16-8-9-17(26-27(16)18)28-11-12-2-1-3-14(10-12)19(21,22)23/h1-10H,11H2
InChIKeyHIGICMPZOTVPFO-UHFFFAOYSA-N
XLogP5.24
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935778
3-(4-chlorophenyl)-6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935636
3-(3,4-dimethoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118314
6-[(4-fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 6623132
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472
6-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935679
6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190904
6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 14467852
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1272978
6-[(4-methylphenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190735

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 43935660) is 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is Fc1ccc(-c2nnc3ccc(SCc4cccc(C(F)(F)F)c4)nn23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HIGICMPZOTVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4S/c20-15-6-4-13(5-7-15)18-25-24-16-8-9-17(26-27(16)18)28-11-12-2-1-3-14(10-12)19(21,22)23/h1-10H,11H2.
What are the key properties of 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 404.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 43935660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).