6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H17F3N4O3 — CID 134136057

IUPAC6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(-c2nnc3ccc(-c4ccc(C(F)(F)F)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C21H17F3N4O3/c1-29-16-10-13(11-17(30-2)19(16)31-3)20-26-25-18-9-8-15(27-28(18)20)12-4-6-14(7-5-12)21(22,23)24/h4-11H,1-3H3
InChIKeyBBJHWEXMJJECEU-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.50
Rot. Bonds5

About 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134136057) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134136057
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(-c2nnc3ccc(-c4ccc(C(F)(F)F)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C21H17F3N4O3/c1-29-16-10-13(11-17(30-2)19(16)31-3)20-26-25-18-9-8-15(27-28(18)20)12-4-6-14(7-5-12)21(22,23)24/h4-11H,1-3H3
InChIKeyBBJHWEXMJJECEU-UHFFFAOYSA-N
XLogP4.50
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 134136057) is 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(-c2nnc3ccc(-c4ccc(C(F)(F)F)cc4)nn23)cc(OC)c1OC.
What is the InChIKey of 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is BBJHWEXMJJECEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-29-16-10-13(11-17(30-2)19(16)31-3)20-26-25-18-9-8-15(27-28(18)20)12-4-6-14(7-5-12)21(22,23)24/h4-11H,1-3H3.
What are the key properties of 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 430.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134136057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).