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

C17H11BrFN5S — CID 69093859

IUPAC2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFc1ccccc1Cn1nc(-c2nccs2)nc1-c1cc(Br)ccn1
InChIInChI=1S/C17H11BrFN5S/c18-12-5-6-20-14(9-12)16-22-15(17-21-7-8-25-17)23-24(16)10-11-3-1-2-4-13(11)19/h1-9H,10H2
InChIKeyVMKISDOMIOUUNY-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.41
Rot. Bonds4

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

2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 69093859) has the molecular formula C17H11BrFN5S and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID69093859
Molecular FormulaC17H11BrFN5S
Molecular Weight416.28 g/mol
Exact Mass414.99
IUPAC Name2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFc1ccccc1Cn1nc(-c2nccs2)nc1-c1cc(Br)ccn1
InChIInChI=1S/C17H11BrFN5S/c18-12-5-6-20-14(9-12)16-22-15(17-21-7-8-25-17)23-24(16)10-11-3-1-2-4-13(11)19/h1-9H,10H2
InChIKeyVMKISDOMIOUUNY-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 69093859) is 2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole is Fc1ccccc1Cn1nc(-c2nccs2)nc1-c1cc(Br)ccn1.
What is the InChIKey of 2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is VMKISDOMIOUUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5S/c18-12-5-6-20-14(9-12)16-22-15(17-21-7-8-25-17)23-24(16)10-11-3-1-2-4-13(11)19/h1-9H,10H2.
What are the key properties of 2-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
2-[5-(4-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-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 69093859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).