N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide

C20H20F3N5O2 — CID 58244040

IUPACN'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C20H20F3N5O2/c1-19(2,30-13-10-8-12(9-11-13)16(24)27-29)18-26-25-17(28(18)3)14-6-4-5-7-15(14)20(21,22)23/h4-11,29H,1-3H3,(H2,24,27)
InChIKeyBGZPIYBVAUHLLT-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.91
Rot. Bonds5

About N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide

N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide (PubChem CID 58244040) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide
PubChem CID58244040
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C20H20F3N5O2/c1-19(2,30-13-10-8-12(9-11-13)16(24)27-29)18-26-25-17(28(18)3)14-6-4-5-7-15(14)20(21,22)23/h4-11,29H,1-3H3,(H2,24,27)
InChIKeyBGZPIYBVAUHLLT-UHFFFAOYSA-N
XLogP3.91
TPSA98.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide (CID 58244040) is N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide is Cn1c(-c2ccccc2C(F)(F)F)nnc1C(C)(C)Oc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide?
The InChIKey is BGZPIYBVAUHLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-19(2,30-13-10-8-12(9-11-13)16(24)27-29)18-26-25-17(28(18)3)14-6-4-5-7-15(14)20(21,22)23/h4-11,29H,1-3H3,(H2,24,27).
What are the key properties of N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide?
N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide has a molecular weight of 419.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propan-2-yloxy]benzenecarboximidamide is sourced from PubChem (CID 58244040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).