N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide

C20H17F6N5O3 — CID 15457032

About N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide

N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide (PubChem CID 15457032) has the molecular formula C20H17F6N5O3 and a molecular weight of 489.38 g/mol. Its IUPAC name is N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide
• PubChem CID: 15457032
• Molecular Formula: C20H17F6N5O3
• Molecular Weight: 489.38 g/mol
• Exact Mass: 489.12
• IUPAC Name: N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide
• SMILES: COc1nn(C)c(=O)n1-c1ccccc1CO/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H17F6N5O3/c1-30-18(32)31(17(28-30)33-2)15-6-4-3-5-11(15)10-34-29-16(27)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H2,27,29)
• InChIKey: HOZKZFITVXDOFK-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 96.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide?

The IUPAC name of N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide (CID 15457032) is N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide.

What is the SMILES notation for N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide?

The canonical SMILES for N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide is COc1nn(C)c(=O)n1-c1ccccc1CO/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide?

The InChIKey is HOZKZFITVXDOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N5O3/c1-30-18(32)31(17(28-30)33-2)15-6-4-3-5-11(15)10-34-29-16(27)12-7-13(19(21,22)23)9-14(8-12)20(24,25)26/h3-9H,10H2,1-2H3,(H2,27,29).

What are the key properties of N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide?

N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide has a molecular weight of 489.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methoxy]-3,5-bis(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 15457032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).