[4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid

C24H21F3N5O4- — CID 158968068

About [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid

[4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 158968068) has the molecular formula C24H21F3N5O4- and a molecular weight of 500.46 g/mol. Its IUPAC name is [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 158968068
• Molecular Formula: C24H21F3N5O4-
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.16
• IUPAC Name: [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid
• SMILES: O=C(O)c1coc(C=Cc2ccc(C(F)(F)F)cc2)n1.[NH-]c1ccc(OCCCn2ccnn2)cc1
• InChI: InChI=1S/C13H8F3NO3.C11H13N4O/c14-13(15,16)9-4-1-8(2-5-9)3-6-11-17-10(7-20-11)12(18)19;12-10-2-4-11(5-3-10)16-9-1-7-15-8-6-13-14-15/h1-7H,(H,18,19);2-6,8,12H,1,7,9H2/q;-1
• InChIKey: JNLOSMWWOQDJDP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 127.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid (CID 158968068) is [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(C=Cc2ccc(C(F)(F)F)cc2)n1.[NH-]c1ccc(OCCCn2ccnn2)cc1.

What is the InChIKey of [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is JNLOSMWWOQDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3.C11H13N4O/c14-13(15,16)9-4-1-8(2-5-9)3-6-11-17-10(7-20-11)12(18)19;12-10-2-4-11(5-3-10)16-9-1-7-15-8-6-13-14-15/h1-7H,(H,18,19);2-6,8,12H,1,7,9H2/q;-1.

What are the key properties of [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid?

[4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 500.46 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 158968068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).