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

C17H10BrF3N6O — CID 162443250

IUPAC2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cccc(Br)n2)nn1
InChIInChI=1S/C17H10BrF3N6O/c18-14-3-1-2-12(22-14)13-8-27(26-23-13)7-10-5-4-9(6-11(10)19)16-24-25-17(28-16)15(20)21/h1-6,8,15H,7H2
InChIKeyRWKXUAANHDQLEJ-UHFFFAOYSA-N
MW451.21 g/mol
LogP4.28
Rot. Bonds5

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

2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 162443250) has the molecular formula C17H10BrF3N6O and a molecular weight of 451.21 g/mol. Its IUPAC name is 2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID162443250
Molecular FormulaC17H10BrF3N6O
Molecular Weight451.21 g/mol
Exact Mass450.01
IUPAC Name2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESFc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cccc(Br)n2)nn1
InChIInChI=1S/C17H10BrF3N6O/c18-14-3-1-2-12(22-14)13-8-27(26-23-13)7-10-5-4-9(6-11(10)19)16-24-25-17(28-16)15(20)21/h1-6,8,15H,7H2
InChIKeyRWKXUAANHDQLEJ-UHFFFAOYSA-N
XLogP4.28
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 162443250) is 2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is Fc1cc(-c2nnc(C(F)F)o2)ccc1Cn1cc(-c2cccc(Br)n2)nn1.
What is the InChIKey of 2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is RWKXUAANHDQLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N6O/c18-14-3-1-2-12(22-14)13-8-27(26-23-13)7-10-5-4-9(6-11(10)19)16-24-25-17(28-16)15(20)21/h1-6,8,15H,7H2.
What are the key properties of 2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 451.21 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(6-bromo-2-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 162443250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).