3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C31H21F11N8O5 — CID 142362526

IUPAC3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)OC)n2n1.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)c(C2COC2)c1
InChIInChI=1S/C16H10F6N4O2.C15H11F5N4O3/c17-15(18,19)14-24-23-13-4-3-12(25-26(13)14)10-2-1-9(28-16(20,21)22)5-11(10)8-6-27-7-8;1-25-11-7-8(27-15(18,19)20)3-4-9(11)10-5-6-12-21-22-13(24(12)23-10)14(16,17)26-2/h1-5,8H,6-7H2;3-7H,1-2H3
InChIKeyJWXVAEOHVWCWQW-UHFFFAOYSA-N
MW794.54 g/mol
LogP7.22
Rot. Bonds8

About 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362526) has the molecular formula C31H21F11N8O5 and a molecular weight of 794.54 g/mol. Its IUPAC name is 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362526
Molecular FormulaC31H21F11N8O5
Molecular Weight794.54 g/mol
Exact Mass794.15
IUPAC Name3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)OC)n2n1.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)c(C2COC2)c1
InChIInChI=1S/C16H10F6N4O2.C15H11F5N4O3/c17-15(18,19)14-24-23-13-4-3-12(25-26(13)14)10-2-1-9(28-16(20,21)22)5-11(10)8-6-27-7-8;1-25-11-7-8(27-15(18,19)20)3-4-9(11)10-5-6-12-21-22-13(24(12)23-10)14(16,17)26-2/h1-5,8H,6-7H2;3-7H,1-2H3
InChIKeyJWXVAEOHVWCWQW-UHFFFAOYSA-N
XLogP7.22
TPSA132.31 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.54
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-(4-Methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 53354666
3-(3,3-Difluorocyclobutyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555440
3-(Difluoromethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555446
3-(2,2-Difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555527
6-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555549
3-[Cyclopropylmethoxy(difluoro)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555573
3-[Difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555592
6-[2-(Oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555595
3-(2,2-Difluorocyclopropyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 142362308
3-[Cyclopropylmethoxy(difluoro)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
CID 142362315
3-(2,2-Difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 142362328
Ethane;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 142362330

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362526) is 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)OC)n2n1.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)c(C2COC2)c1.
What is the InChIKey of 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JWXVAEOHVWCWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N4O2.C15H11F5N4O3/c17-15(18,19)14-24-23-13-4-3-12(25-26(13)14)10-2-1-9(28-16(20,21)22)5-11(10)8-6-27-7-8;1-25-11-7-8(27-15(18,19)20)3-4-9(11)10-5-6-12-21-22-13(24(12)23-10)14(16,17)26-2/h1-5,8H,6-7H2;3-7H,1-2H3.
What are the key properties of 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 794.54 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methoxy)methyl]-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[2-(oxetan-3-yl)-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).