(8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C19H15F3N4O — CID 139054462

IUPAC(8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2n1N=C(OCc1ccccc1)C[C@H]2c1ccccc1
InChIInChI=1S/C19H15F3N4O/c20-19(21,22)18-24-23-17-15(14-9-5-2-6-10-14)11-16(25-26(17)18)27-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-/m0/s1
InChIKeyZSTPDBCYOSLLCY-HNNXBMFYSA-N
MW372.35 g/mol
LogP4.21
Rot. Bonds3

About (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

(8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 139054462) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name(8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID139054462
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name(8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2n1N=C(OCc1ccccc1)C[C@H]2c1ccccc1
InChIInChI=1S/C19H15F3N4O/c20-19(21,22)18-24-23-17-15(14-9-5-2-6-10-14)11-16(25-26(17)18)27-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-/m0/s1
InChIKeyZSTPDBCYOSLLCY-HNNXBMFYSA-N
XLogP4.21
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 139054462) is (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2n1N=C(OCc1ccccc1)C[C@H]2c1ccccc1.
What is the InChIKey of (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ZSTPDBCYOSLLCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c20-19(21,22)18-24-23-17-15(14-9-5-2-6-10-14)11-16(25-26(17)18)27-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2/t15-/m0/s1.
What are the key properties of (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
(8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 372.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-phenyl-6-phenylmethoxy-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 139054462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).