lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane

C100H114F5LiN31O11PS4 — CID 157447142

About lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane

lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane (PubChem CID 157447142) has the molecular formula C100H114F5LiN31O11PS4 and a molecular weight of 2194.42 g/mol. Its IUPAC name is lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane.

Molecular Properties

• Compound Name: lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane
• PubChem CID: 157447142
• Molecular Formula: C100H114F5LiN31O11PS4
• Molecular Weight: 2194.42 g/mol
• Exact Mass: 2192.83
• IUPAC Name: lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane
• SMILES: CCOC(=O)c1cn(CC(F)CCc2nnc(N)s2)nn1.CCOC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(-c4cccc(C)c4)ccn3)s2)nn1.CN.CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(-c4cccc(C)c4)ccn3)s2)nn1.CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(-c4cccc(C)c4)ccn3)s2)nn1.Cc1cccc(-c2ccnc(CC(=O)[O-])c2)c1.[2H]CF.[3H]P([3H])[3H].[Li+]
• InChI: InChI=1S/C25H26FN7O3S.2C24H25FN8O2S.C14H13NO2.C11H15FN6O2S.CH3F.CH5N.Li.H3P/c1-3-36-24(35)21-15-33(32-29-21)14-19(26)7-8-23-30-31-25(37-23)28-22(34)13-20-12-18(9-10-27-20)17-6-4-5-16(2)11-17;2*1-15-4-3-5-16(10-15)17-8-9-27-19(11-17)12-21(34)28-24-31-30-22(36-24)7-6-18(25)13-33-14-20(29-32-33)23(35)26-2;1-10-3-2-4-11(7-10)12-5-6-15-13(8-12)9-14(16)17;1-2-20-10(19)8-6-18(17-14-8)5-7(12)3-4-9-15-16-11(13)21-9;2*1-2;;/h4-6,9-12,15,19H,3,7-8,13-14H2,1-2H3,(H,28,31,34);2*3-5,8-11,14,18H,6-7,12-13H2,1-2H3,(H,26,35)(H,28,31,34);2-8H,9H2,1H3,(H,16,17);6-7H,2-5H2,1H3,(H2,13,16);1H3;2H2,1H3;;1H3/q;;;;;;;+1;/p-1/i;;;;;1D;;;1T3
• InChIKey: BSIVTGYMOFHTQR-AGTGFSLESA-M
• XLogP: 9.28
• TPSA: 567.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 41
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.42
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane?

The IUPAC name of lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane (CID 157447142) is lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane.

What is the SMILES notation for lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane?

The canonical SMILES for lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane is CCOC(=O)c1cn(CC(F)CCc2nnc(N)s2)nn1.CCOC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(-c4cccc(C)c4)ccn3)s2)nn1.CN.CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(-c4cccc(C)c4)ccn3)s2)nn1.CNC(=O)c1cn(CC(F)CCc2nnc(NC(=O)Cc3cc(-c4cccc(C)c4)ccn3)s2)nn1.Cc1cccc(-c2ccnc(CC(=O)[O-])c2)c1.[2H]CF.[3H]P([3H])[3H].[Li+].

What is the InChIKey of lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane?

The InChIKey is BSIVTGYMOFHTQR-AGTGFSLESA-M. The full InChI is InChI=1S/C25H26FN7O3S.2C24H25FN8O2S.C14H13NO2.C11H15FN6O2S.CH3F.CH5N.Li.H3P/c1-3-36-24(35)21-15-33(32-29-21)14-19(26)7-8-23-30-31-25(37-23)28-22(34)13-20-12-18(9-10-27-20)17-6-4-5-16(2)11-17;2*1-15-4-3-5-16(10-15)17-8-9-27-19(11-17)12-21(34)28-24-31-30-22(36-24)7-6-18(25)13-33-14-20(29-32-33)23(35)26-2;1-10-3-2-4-11(7-10)12-5-6-15-13(8-12)9-14(16)17;1-2-20-10(19)8-6-18(17-14-8)5-7(12)3-4-9-15-16-11(13)21-9;2*1-2;;/h4-6,9-12,15,19H,3,7-8,13-14H2,1-2H3,(H,28,31,34);2*3-5,8-11,14,18H,6-7,12-13H2,1-2H3,(H,26,35)(H,28,31,34);2-8H,9H2,1H3,(H,16,17);6-7H,2-5H2,1H3,(H2,13,16);1H3;2H2,1H3;;1H3/q;;;;;;;+1;/p-1/i;;;;;1D;;;1T3.

What are the key properties of lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane?

lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane has a molecular weight of 2194.42 g/mol, XLogP of 9.28, 41 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;deuterio(fluoro)methane;ethyl 1-[4-(5-amino-1,3,4-thiadiazol-2-yl)-2-fluorobutyl]triazole-4-carboxylate;ethyl 1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]triazole-4-carboxylate;bis(1-[2-fluoro-4-[5-[[2-[4-(3-methylphenyl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-methyltriazole-4-carboxamide);methanamine;2-[4-(3-methylphenyl)-2-pyridinyl]acetate;tritritiophosphane is sourced from PubChem (CID 157447142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).