2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole

C17H11BrFN5S — CID 87691366

IUPAC2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFc1ccccc1Cn1nc(-c2nccs2)nc1-c1cccc(Br)n1
InChIInChI=1S/C17H11BrFN5S/c18-14-7-3-6-13(21-14)16-22-15(17-20-8-9-25-17)23-24(16)10-11-4-1-2-5-12(11)19/h1-9H,10H2
InChIKeyQWFGSGCKKZCSPD-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.41
Rot. Bonds4

About 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole

2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 87691366) has the molecular formula C17H11BrFN5S and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID87691366
Molecular FormulaC17H11BrFN5S
Molecular Weight416.28 g/mol
Exact Mass414.99
IUPAC Name2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFc1ccccc1Cn1nc(-c2nccs2)nc1-c1cccc(Br)n1
InChIInChI=1S/C17H11BrFN5S/c18-14-7-3-6-13(21-14)16-22-15(17-20-8-9-25-17)23-24(16)10-11-4-1-2-5-12(11)19/h1-9H,10H2
InChIKeyQWFGSGCKKZCSPD-UHFFFAOYSA-N
XLogP4.41
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 87691366) is 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole is Fc1ccccc1Cn1nc(-c2nccs2)nc1-c1cccc(Br)n1.
What is the InChIKey of 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is QWFGSGCKKZCSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5S/c18-14-7-3-6-13(21-14)16-22-15(17-20-8-9-25-17)23-24(16)10-11-4-1-2-5-12(11)19/h1-9H,10H2.
What are the key properties of 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 416.28 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 87691366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).