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

C66H46BrF4N23OS3 — CID 161308140

About 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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 161308140) has the molecular formula C66H46BrF4N23OS3 and a molecular weight of 1429.35 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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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: 161308140
• Molecular Formula: C66H46BrF4N23OS3
• Molecular Weight: 1429.35 g/mol
• Exact Mass: 1427.25
• IUPAC Name: 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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(-c2cnccn2)nc1-c1cscn1.Fc1ccccc1Cn1nc(-c2cscn2)nc1-c1cnccn1.Nc1ccnc(-c2nc(-c3cscn3)n(Cc3ccccc3F)n2)c1
• InChI: InChI=1S/C17H11BrFN5O.C17H13FN6S.2C16H11FN6S/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;18-13-4-2-1-3-11(13)8-24-17(15-9-25-10-21-15)22-16(23-24)14-7-12(19)5-6-20-14;17-12-4-2-1-3-11(12)8-23-16(13-7-18-5-6-19-13)21-15(22-23)14-9-24-10-20-14;17-12-4-2-1-3-11(12)8-23-16(14-9-24-10-20-14)21-15(22-23)13-7-18-5-6-19-13/h1-7,9-10H,8H2;1-7,9-10H,8H2,(H2,19,20);2*1-7,9-10H,8H2
• InChIKey: VINLEEFMECOFPH-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 290.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.35
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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 161308140) is 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole;4-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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(-c2cnccn2)nc1-c1cscn1.Fc1ccccc1Cn1nc(-c2cscn2)nc1-c1cnccn1.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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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 VINLEEFMECOFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5O.C17H13FN6S.2C16H11FN6S/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;18-13-4-2-1-3-11(13)8-24-17(15-9-25-10-21-15)22-16(23-24)14-7-12(19)5-6-20-14;17-12-4-2-1-3-11(12)8-23-16(13-7-18-5-6-19-13)21-15(22-23)14-9-24-10-20-14;17-12-4-2-1-3-11(12)8-23-16(14-9-24-10-20-14)21-15(22-23)13-7-18-5-6-19-13/h1-7,9-10H,8H2;1-7,9-10H,8H2,(H2,19,20);2*1-7,9-10H,8H2.

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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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 1429.35 g/mol, XLogP of 13.27, 16 rotatable bonds, 1 hydrogen bond donors, and 27 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-[1-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1,3-thiazole;4-[2-[(2-fluorophenyl)methyl]-5-pyrazin-2-yl-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 161308140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).