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

C17H11BrFN5O — CID 69094302

IUPAC4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESFc1ccccc1Cn1nc(-c2cc(Br)ccn2)nc1-c1cocn1
InChIInChI=1S/C17H11BrFN5O/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/h1-7,9-10H,8H2
InChIKeyKBFVTXZSXNRECE-UHFFFAOYSA-N
MW400.21 g/mol
LogP3.94
Rot. Bonds4

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)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 69094302) has the molecular formula C17H11BrFN5O and a molecular weight of 400.21 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.

Molecular Properties

Compound Name4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID69094302
Molecular FormulaC17H11BrFN5O
Molecular Weight400.21 g/mol
Exact Mass399.01
IUPAC Name4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESFc1ccccc1Cn1nc(-c2cc(Br)ccn2)nc1-c1cocn1
InChIInChI=1S/C17H11BrFN5O/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/h1-7,9-10H,8H2
InChIKeyKBFVTXZSXNRECE-UHFFFAOYSA-N
XLogP3.94
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole 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 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The IUPAC name of 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 69094302) is 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole.
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?
The canonical SMILES for 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Fc1ccccc1Cn1nc(-c2cc(Br)ccn2)nc1-c1cocn1.
What is the InChIKey of 4-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is KBFVTXZSXNRECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFN5O/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/h1-7,9-10H,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-[5-(4-bromo-2-pyridinyl)-2-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 400.21 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 69094302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).