2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen

C37H40F12N10O2S — CID 142362496

About 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen

2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen (PubChem CID 142362496) has the molecular formula C37H40F12N10O2S and a molecular weight of 916.84 g/mol. Its IUPAC name is 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen
• PubChem CID: 142362496
• Molecular Formula: C37H40F12N10O2S
• Molecular Weight: 916.84 g/mol
• Exact Mass: 916.29
• IUPAC Name: 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen
• SMILES: CC.CC(Oc1ncc(-c2cn3c(C(C)(F)F)nnc3cn2)cc1F)C(F)(F)F.CCCC(F)(F)c1nnc2cnc(-c3cnc(OC(C)(CS)C(C)C(F)(F)F)c(F)c3)cn12.[H][H]
• InChI: InChI=1S/C20H21F6N5OS.C15H11F6N5O.C2H6.H2/c1-4-5-19(22,23)17-30-29-15-8-27-14(9-31(15)17)12-6-13(21)16(28-7-12)32-18(3,10-33)11(2)20(24,25)26;1-7(15(19,20)21)27-12-9(16)3-8(4-23-12)10-6-26-11(5-22-10)24-25-13(26)14(2,17)18;1-2;/h6-9,11,33H,4-5,10H2,1-3H3;3-7H,1-2H3;1-2H3;1H
• InChIKey: VPGMXWHBPFURSA-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 130.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.84
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen?

The IUPAC name of 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen (CID 142362496) is 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen.

What is the SMILES notation for 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen?

The canonical SMILES for 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen is CC.CC(Oc1ncc(-c2cn3c(C(C)(F)F)nnc3cn2)cc1F)C(F)(F)F.CCCC(F)(F)c1nnc2cnc(-c3cnc(OC(C)(CS)C(C)C(F)(F)F)c(F)c3)cn12.[H][H].

What is the InChIKey of 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen?

The InChIKey is VPGMXWHBPFURSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N5OS.C15H11F6N5O.C2H6.H2/c1-4-5-19(22,23)17-30-29-15-8-27-14(9-31(15)17)12-6-13(21)16(28-7-12)32-18(3,10-33)11(2)20(24,25)26;1-7(15(19,20)21)27-12-9(16)3-8(4-23-12)10-6-26-11(5-22-10)24-25-13(26)14(2,17)18;1-2;/h6-9,11,33H,4-5,10H2,1-3H3;3-7H,1-2H3;1-2H3;1H.

What are the key properties of 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen?

2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen has a molecular weight of 916.84 g/mol, XLogP of 10.52, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(1,1-difluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-fluoro-2-pyridinyl]oxy]-4,4,4-trifluoro-2,3-dimethylbutane-1-thiol;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane;molecular hydrogen is sourced from PubChem (CID 142362496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).