N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C17H20BrFN8O2 — CID 166631253

IUPACN'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(C)(C)c1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
InChIInChI=1S/C17H20BrFN8O2/c1-17(2,3)13-9-27(26-22-13)7-6-20-15-14(24-29-25-15)16(23-28)21-10-4-5-12(19)11(18)8-10/h4-5,8-9,28H,6-7H2,1-3H3,(H,20,25)(H,21,23)
InChIKeySTBXVMPQYWHXKI-UHFFFAOYSA-N
MW467.30 g/mol
LogP3.03
Rot. Bonds6

About N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 166631253) has the molecular formula C17H20BrFN8O2 and a molecular weight of 467.30 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID166631253
Molecular FormulaC17H20BrFN8O2
Molecular Weight467.30 g/mol
Exact Mass466.09
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(C)(C)c1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1
InChIInChI=1S/C17H20BrFN8O2/c1-17(2,3)13-9-27(26-22-13)7-6-20-15-14(24-29-25-15)16(23-28)21-10-4-5-12(19)11(18)8-10/h4-5,8-9,28H,6-7H2,1-3H3,(H,20,25)(H,21,23)
InChIKeySTBXVMPQYWHXKI-UHFFFAOYSA-N
XLogP3.03
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 166631253) is N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CC(C)(C)c1cn(CCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)nn1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is STBXVMPQYWHXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN8O2/c1-17(2,3)13-9-27(26-22-13)7-6-20-15-14(24-29-25-15)16(23-28)21-10-4-5-12(19)11(18)8-10/h4-5,8-9,28H,6-7H2,1-3H3,(H,20,25)(H,21,23).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 467.30 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[2-(4-tert-butyltriazol-1-yl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 166631253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).