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

C16H11F5N4O2 — CID 134555527

IUPAC3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C3CC3(F)F)n2n1
InChIInChI=1S/C16H11F5N4O2/c1-26-12-6-8(27-16(19,20)21)2-3-9(12)11-4-5-13-22-23-14(25(13)24-11)10-7-15(10,17)18/h2-6,10H,7H2,1H3
InChIKeyJNMPNVRVJQQCMN-UHFFFAOYSA-N
MW386.28 g/mol
LogP3.82
Rot. Bonds4

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

3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134555527) has the molecular formula C16H11F5N4O2 and a molecular weight of 386.28 g/mol. Its IUPAC name is 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134555527
Molecular FormulaC16H11F5N4O2
Molecular Weight386.28 g/mol
Exact Mass386.08
IUPAC Name3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C3CC3(F)F)n2n1
InChIInChI=1S/C16H11F5N4O2/c1-26-12-6-8(27-16(19,20)21)2-3-9(12)11-4-5-13-22-23-14(25(13)24-11)10-7-15(10,17)18/h2-6,10H,7H2,1H3
InChIKeyJNMPNVRVJQQCMN-UHFFFAOYSA-N
XLogP3.82
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 134555527) is 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C3CC3(F)F)n2n1.
What is the InChIKey of 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JNMPNVRVJQQCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N4O2/c1-26-12-6-8(27-16(19,20)21)2-3-9(12)11-4-5-13-22-23-14(25(13)24-11)10-7-15(10,17)18/h2-6,10H,7H2,1H3.
What are the key properties of 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 386.28 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134555527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).