3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane

C32H30F11N9O2S — CID 142362453

IUPAC3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane
SMILESCCC(C)(Oc1ncc(-c2cn3c(C(F)F)nnc3cn2)cc1F)C(C)C(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1.S.[H][H]
InChIInChI=1S/C18H17F6N5O.C14H9F5N4O.H2S.H2/c1-4-17(3,9(2)18(22,23)24)30-16-11(19)5-10(6-26-16)12-8-29-13(7-25-12)27-28-15(29)14(20)21;1-7-6-8(24-14(17,18)19)2-3-9(7)10-4-5-11-20-21-13(12(15)16)23(11)22-10;;/h5-9,14H,4H2,1-3H3;2-6,12H,1H3;1H2;1H
InChIKeyMSZAYKMAHBUHPT-UHFFFAOYSA-N
MW813.70 g/mol
LogP9.30
Rot. Bonds9

About 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane

3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane (PubChem CID 142362453) has the molecular formula C32H30F11N9O2S and a molecular weight of 813.70 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane.

Molecular Properties

Compound Name3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane
PubChem CID142362453
Molecular FormulaC32H30F11N9O2S
Molecular Weight813.70 g/mol
Exact Mass813.21
IUPAC Name3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane
SMILESCCC(C)(Oc1ncc(-c2cn3c(C(F)F)nnc3cn2)cc1F)C(C)C(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1.S.[H][H]
InChIInChI=1S/C18H17F6N5O.C14H9F5N4O.H2S.H2/c1-4-17(3,9(2)18(22,23)24)30-16-11(19)5-10(6-26-16)12-8-29-13(7-25-12)27-28-15(29)14(20)21;1-7-6-8(24-14(17,18)19)2-3-9(7)10-4-5-11-20-21-13(12(15)16)23(11)22-10;;/h5-9,14H,4H2,1-3H3;2-6,12H,1H3;1H2;1H
InChIKeyMSZAYKMAHBUHPT-UHFFFAOYSA-N
XLogP9.30
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.70
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane with MolForge

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Related Compounds

Methyl substituted pyrazole, 27
CID 23648674
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
6-Methyl-5-(2-methyl-4-pyrrolo[1,2-a]pyrazin-1-yloxyphenyl)imidazo[1,2-a]pyrazine
CID 92044504
Lmtk3-IN-1
CID 138454301
2-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 25144373
6-[4-[4-[2-(1-methyl-1H-pyrazol-5-yl)ethoxy]phenyl]piperidin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 42635876
2-(2,3-Difluorophenyl)-5-[[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]imidazo[4,5-d]pyridazine
CID 44216905
2-(2,3-Difluorophenyl)-5-[[5-[4-propoxy-2-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]imidazo[4,5-d]pyridazine
CID 44218208
3-(4-fluoro-3-methoxyphenyl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879519
3-(Cyclopropylmethyl)-7-[3-fluoro-4-(2-methylpyridin-4-yl)oxyphenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 49801368
2-(2,3-Difluorophenyl)-5-[[5-[4-propoxy-2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]imidazo[4,5-d]pyridazine
CID 57857990
3-(Cyclopropylmethyl)-7-[4-(2-cyclopropylpyridin-4-yl)oxy-3-fluorophenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66784572

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane?
The IUPAC name of 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane (CID 142362453) is 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane.
What is the SMILES notation for 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane?
The canonical SMILES for 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane is CCC(C)(Oc1ncc(-c2cn3c(C(F)F)nnc3cn2)cc1F)C(C)C(F)(F)F.Cc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1.S.[H][H].
What is the InChIKey of 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane?
The InChIKey is MSZAYKMAHBUHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O.C14H9F5N4O.H2S.H2/c1-4-17(3,9(2)18(22,23)24)30-16-11(19)5-10(6-26-16)12-8-29-13(7-25-12)27-28-15(29)14(20)21;1-7-6-8(24-14(17,18)19)2-3-9(7)10-4-5-11-20-21-13(12(15)16)23(11)22-10;;/h5-9,14H,4H2,1-3H3;2-6,12H,1H3;1H2;1H.
What are the key properties of 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane?
3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane has a molecular weight of 813.70 g/mol, XLogP of 9.30, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2,3-dimethylpentan-3-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;molecular hydrogen;sulfane is sourced from PubChem (CID 142362453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).