ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole

C63H47F4N21O3S4 — CID 162042472

About ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole

ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 162042472) has the molecular formula C63H47F4N21O3S4 and a molecular weight of 1350.47 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole
• PubChem CID: 162042472
• Molecular Formula: C63H47F4N21O3S4
• Molecular Weight: 1350.47 g/mol
• Exact Mass: 1349.30
• IUPAC Name: ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole
• SMILES: CCOC(=O)c1nc(-c2nccs2)n(Cc2ccccc2F)n1.Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1nnco1.Fc1ccccc1Cn1nc(-c2nccs2)nc1-c1cscn1.Nc1ccnc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)c1
• InChI: InChI=1S/C17H13FN6S.C16H11FN6O.C15H10FN5S2.C15H13FN4O2S/c18-13-4-2-1-3-11(13)10-24-16(17-21-7-8-25-17)22-15(23-24)14-9-12(19)5-6-20-14;17-12-6-2-1-5-11(12)9-23-15(16-21-19-10-24-16)20-14(22-23)13-7-3-4-8-18-13;16-11-4-2-1-3-10(11)7-21-14(12-8-22-9-18-12)19-13(20-21)15-17-5-6-23-15;1-2-22-15(21)12-18-13(14-17-7-8-23-14)20(19-12)9-10-5-3-4-6-11(10)16/h1-9H,10H2,(H2,19,20);1-8,10H,9H2;1-6,8-9H,7H2;3-8H,2,9H2,1H3
• InChIKey: YXLPWNOUSHYRNE-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 291.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.47
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?

The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 162042472) is ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole.

What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?

The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole is CCOC(=O)c1nc(-c2nccs2)n(Cc2ccccc2F)n1.Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1nnco1.Fc1ccccc1Cn1nc(-c2nccs2)nc1-c1cscn1.Nc1ccnc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)c1.

What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?

The InChIKey is YXLPWNOUSHYRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6S.C16H11FN6O.C15H10FN5S2.C15H13FN4O2S/c18-13-4-2-1-3-11(13)10-24-16(17-21-7-8-25-17)22-15(23-24)14-9-12(19)5-6-20-14;17-12-6-2-1-5-11(12)9-23-15(16-21-19-10-24-16)20-14(22-23)13-7-3-4-8-18-13;16-11-4-2-1-3-10(11)7-21-14(12-8-22-9-18-12)19-13(20-21)15-17-5-6-23-15;1-2-22-15(21)12-18-13(14-17-7-8-23-14)20(19-12)9-10-5-3-4-6-11(10)16/h1-9H,10H2,(H2,19,20);1-8,10H,9H2;1-6,8-9H,7H2;3-8H,2,9H2,1H3.

What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?

ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 1350.47 g/mol, XLogP of 12.29, 17 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate;2-[2-[(2-fluorophenyl)methyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 162042472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).