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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine

C80H59F5N28O5S2 — CID 160619739

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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine

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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine (PubChem CID 160619739) has the molecular formula C80H59F5N28O5S2 and a molecular weight of 1651.67 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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine.

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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine
• PubChem CID: 160619739
• Molecular Formula: C80H59F5N28O5S2
• Molecular Weight: 1651.67 g/mol
• Exact Mass: 1650.46
• 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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine
• SMILES: CCOC(=O)c1nc(-c2nccs2)n(Cc2ccccc2F)n1.Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1nnco1.Fc1ccccc1Cn1nc(-c2cocn2)nc1-c1ncccn1.Fc1ccccc1Cn1nc(-c2ncccn2)nc1-c1cocn1.Nc1ccnc(-c2nc(-c3nccs3)n(Cc3ccccc3F)n2)c1
• InChI: InChI=1S/C17H13FN6S.3C16H11FN6O.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;17-12-5-2-1-4-11(12)8-23-16(13-9-24-10-20-13)21-15(22-23)14-18-6-3-7-19-14;17-12-5-2-1-4-11(12)8-23-16(15-18-6-3-7-19-15)21-14(22-23)13-9-24-10-20-13;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;2*1-7,9-10H,8H2;3-8H,2,9H2,1H3
• InChIKey: RGNZMXKSHITYMQ-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 399.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.67
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine?

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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine (CID 160619739) 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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine.

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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine?

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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine is CCOC(=O)c1nc(-c2nccs2)n(Cc2ccccc2F)n1.Fc1ccccc1Cn1nc(-c2ccccn2)nc1-c1nnco1.Fc1ccccc1Cn1nc(-c2cocn2)nc1-c1ncccn1.Fc1ccccc1Cn1nc(-c2ncccn2)nc1-c1cocn1.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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine?

The InChIKey is RGNZMXKSHITYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6S.3C16H11FN6O.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;17-12-5-2-1-4-11(12)8-23-16(13-9-24-10-20-13)21-15(22-23)14-18-6-3-7-19-14;17-12-5-2-1-4-11(12)8-23-16(15-18-6-3-7-19-15)21-14(22-23)13-9-24-10-20-13;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;2*1-7,9-10H,8H2;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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine?

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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine has a molecular weight of 1651.67 g/mol, XLogP of 13.73, 21 rotatable bonds, 1 hydrogen bond donors, and 35 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;4-[1-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,3-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]pyridin-4-amine is sourced from PubChem (CID 160619739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).