3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H13F5N4O2 — CID 134555440

IUPAC3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C3CC(F)(F)C3)n2n1
InChIInChI=1S/C17H13F5N4O2/c1-27-13-6-10(28-17(20,21)22)2-3-11(13)12-4-5-14-23-24-15(26(14)25-12)9-7-16(18,19)8-9/h2-6,9H,7-8H2,1H3
InChIKeyPKRVEOOMYAMTOK-UHFFFAOYSA-N
MW400.31 g/mol
LogP4.21
Rot. Bonds4

About 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134555440) has the molecular formula C17H13F5N4O2 and a molecular weight of 400.31 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134555440
Molecular FormulaC17H13F5N4O2
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C3CC(F)(F)C3)n2n1
InChIInChI=1S/C17H13F5N4O2/c1-27-13-6-10(28-17(20,21)22)2-3-11(13)12-4-5-14-23-24-15(26(14)25-12)9-7-16(18,19)8-9/h2-6,9H,7-8H2,1H3
InChIKeyPKRVEOOMYAMTOK-UHFFFAOYSA-N
XLogP4.21
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 134555440) is 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C3CC(F)(F)C3)n2n1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PKRVEOOMYAMTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O2/c1-27-13-6-10(28-17(20,21)22)2-3-11(13)12-4-5-14-23-24-15(26(14)25-12)9-7-16(18,19)8-9/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 400.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134555440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).