ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane

C72H88F4N20 — CID 159513761

About ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane

ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane (PubChem CID 159513761) has the molecular formula C72H88F4N20 and a molecular weight of 1309.63 g/mol. Its IUPAC name is ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane.

Molecular Properties

• Compound Name: ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane
• PubChem CID: 159513761
• Molecular Formula: C72H88F4N20
• Molecular Weight: 1309.63 g/mol
• Exact Mass: 1308.74
• IUPAC Name: ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane
• SMILES: C.C.CC.CC.CC.CC.CC.CC.Cc1nc(-c2ccccn2)nn1Cc1ccccc1F.Cc1nc(-c2ncccn2)nn1Cc1ccccc1F.[C-]#[N+]c1nc(-c2ccccn2)nn1Cc1ccccc1F.[C-]#[N+]c1nc(-c2ncccn2)nn1Cc1ccccc1F
• InChI: InChI=1S/C15H10FN5.C15H13FN4.C14H9FN6.C14H12FN5.6C2H6.2CH4/c1-17-15-19-14(13-8-4-5-9-18-13)20-21(15)10-11-6-2-3-7-12(11)16;1-11-18-15(14-8-4-5-9-17-14)19-20(11)10-12-6-2-3-7-13(12)16;1-16-14-19-13(12-17-7-4-8-18-12)20-21(14)9-10-5-2-3-6-11(10)15;1-10-18-14(13-16-7-4-8-17-13)19-20(10)9-11-5-2-3-6-12(11)15;6*1-2;;/h2-9H,10H2;2-9H,10H2,1H3;2-8H,9H2;2-8H,9H2,1H3;6*1-2H3;2*1H4
• InChIKey: MAXPVSXIUBSWAU-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 208.90 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.63
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane?

The IUPAC name of ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane (CID 159513761) is ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane.

What is the SMILES notation for ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane?

The canonical SMILES for ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane is C.C.CC.CC.CC.CC.CC.CC.Cc1nc(-c2ccccn2)nn1Cc1ccccc1F.Cc1nc(-c2ncccn2)nn1Cc1ccccc1F.[C-]#[N+]c1nc(-c2ccccn2)nn1Cc1ccccc1F.[C-]#[N+]c1nc(-c2ncccn2)nn1Cc1ccccc1F.

What is the InChIKey of ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane?

The InChIKey is MAXPVSXIUBSWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5.C15H13FN4.C14H9FN6.C14H12FN5.6C2H6.2CH4/c1-17-15-19-14(13-8-4-5-9-18-13)20-21(15)10-11-6-2-3-7-12(11)16;1-11-18-15(14-8-4-5-9-17-14)19-20(11)10-12-6-2-3-7-13(12)16;1-16-14-19-13(12-17-7-4-8-18-12)20-21(14)9-10-5-2-3-6-11(10)15;1-10-18-14(13-16-7-4-8-17-13)19-20(10)9-11-5-2-3-6-12(11)15;6*1-2;;/h2-9H,10H2;2-9H,10H2,1H3;2-8H,9H2;2-8H,9H2,1H3;6*1-2H3;2*1H4.

What are the key properties of ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane?

ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane has a molecular weight of 1309.63 g/mol, XLogP of 18.05, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-isocyano-1,2,4-triazol-3-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyridine;2-[1-[(2-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrimidine;methane is sourced from PubChem (CID 159513761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).