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

C68H46Br3F4N21OS3 — CID 162050949

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

4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine (PubChem CID 162050949) has the molecular formula C68H46Br3F4N21OS3 and a molecular weight of 1585.17 g/mol. Its IUPAC name is 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine.

Molecular Properties

• Compound Name: 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine
• PubChem CID: 162050949
• Molecular Formula: C68H46Br3F4N21OS3
• Molecular Weight: 1585.17 g/mol
• Exact Mass: 1581.08
• IUPAC Name: 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine
• SMILES: Fc1ccccc1Cn1nc(-c2cc(Br)ccn2)nc1-c1cocn1.Fc1ccccc1Cn1nc(-c2cc(Br)ccn2)nc1-c1cscn1.Fc1ccccc1Cn1nc(-c2cscn2)nc1-c1cc(Br)ccn1.Nc1ccnc(-c2nc(-c3cscn3)n(Cc3ccccc3F)n2)c1
• InChI: InChI=1S/C17H11BrFN5O.2C17H11BrFN5S.C17H13FN6S/c18-12-5-6-20-14(7-12)16-22-17(15-9-25-10-21-15)24(23-16)8-11-3-1-2-4-13(11)19;18-12-5-6-20-14(7-12)17-22-16(15-9-25-10-21-15)23-24(17)8-11-3-1-2-4-13(11)19;18-12-5-6-20-14(7-12)16-22-17(15-9-25-10-21-15)24(23-16)8-11-3-1-2-4-13(11)19;18-13-4-2-1-3-11(13)8-24-17(15-9-25-10-21-15)22-16(23-24)14-7-12(19)5-6-20-14/h3*1-7,9-10H,8H2;1-7,9-10H,8H2,(H2,19,20)
• InChIKey: YYNPJNAXVXGOFB-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 265.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.17
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine?

The IUPAC name of 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine (CID 162050949) is 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine.

What is the SMILES notation for 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine?

The canonical SMILES for 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine is Fc1ccccc1Cn1nc(-c2cc(Br)ccn2)nc1-c1cocn1.Fc1ccccc1Cn1nc(-c2cc(Br)ccn2)nc1-c1cscn1.Fc1ccccc1Cn1nc(-c2cscn2)nc1-c1cc(Br)ccn1.Nc1ccnc(-c2nc(-c3cscn3)n(Cc3ccccc3F)n2)c1.

What is the InChIKey of 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine?

The InChIKey is YYNPJNAXVXGOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5O.2C17H11BrFN5S.C17H13FN6S/c18-12-5-6-20-14(7-12)16-22-17(15-9-25-10-21-15)24(23-16)8-11-3-1-2-4-13(11)19;18-12-5-6-20-14(7-12)17-22-16(15-9-25-10-21-15)23-24(17)8-11-3-1-2-4-13(11)19;18-12-5-6-20-14(7-12)16-22-17(15-9-25-10-21-15)24(23-16)8-11-3-1-2-4-13(11)19;18-13-4-2-1-3-11(13)8-24-17(15-9-25-10-21-15)22-16(23-24)14-7-12(19)5-6-20-14/h3*1-7,9-10H,8H2;1-7,9-10H,8H2,(H2,19,20).

What are the key properties of 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine?

4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine has a molecular weight of 1585.17 g/mol, XLogP of 16.01, 16 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]pyridin-4-amine is sourced from PubChem (CID 162050949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).