(4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid

C24H16F3N5O5 — CID 126643917

About (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid

(4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid (PubChem CID 126643917) has the molecular formula C24H16F3N5O5 and a molecular weight of 511.42 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
• PubChem CID: 126643917
• Molecular Formula: C24H16F3N5O5
• Molecular Weight: 511.42 g/mol
• Exact Mass: 511.11
• IUPAC Name: (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid
• SMILES: O=C(O)N(c1ccc(/C=C/c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H16F3N5O5/c25-24(26,27)37-21-12-10-17(11-13-21)30-15-28-22(29-30)14-3-16-1-4-18(5-2-16)31(23(33)34)19-6-8-20(9-7-19)32(35)36/h1-15H,(H,33,34)/b14-3+
• InChIKey: BAVWBIQDKOGMDI-LZWSPWQCSA-N
• XLogP: 6.06
• TPSA: 123.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid?

The IUPAC name of (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid (CID 126643917) is (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid.

What is the SMILES notation for (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid?

The canonical SMILES for (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid is O=C(O)N(c1ccc(/C=C/c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid?

The InChIKey is BAVWBIQDKOGMDI-LZWSPWQCSA-N. The full InChI is InChI=1S/C24H16F3N5O5/c25-24(26,27)37-21-12-10-17(11-13-21)30-15-28-22(29-30)14-3-16-1-4-18(5-2-16)31(23(33)34)19-6-8-20(9-7-19)32(35)36/h1-15H,(H,33,34)/b14-3+.

What are the key properties of (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid?

(4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid has a molecular weight of 511.42 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)-[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]phenyl]carbamic acid is sourced from PubChem (CID 126643917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).