(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide

C26H16F6N6O — CID 175436895

About (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide

(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide (PubChem CID 175436895) has the molecular formula C26H16F6N6O and a molecular weight of 542.44 g/mol. Its IUPAC name is (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide
• PubChem CID: 175436895
• Molecular Formula: C26H16F6N6O
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.13
• IUPAC Name: (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide
• SMILES: NC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1ccc2cn[nH]c2c1
• InChI: InChI=1S/C26H16F6N6O/c27-25(28,29)19-7-3-1-5-16(19)23-35-24(17-6-2-4-8-20(17)26(30,31)32)38(37-23)13-18(22(33)39)14-9-10-15-12-34-36-21(15)11-14/h1-13H,(H2,33,39)(H,34,36)/b18-13+
• InChIKey: OSCPDGKVODNJJH-QGOAFFKASA-N
• XLogP: 6.01
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide?

The IUPAC name of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide (CID 175436895) is (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide?

The canonical SMILES for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide is NC(=O)/C(=C/n1nc(-c2ccccc2C(F)(F)F)nc1-c1ccccc1C(F)(F)F)c1ccc2cn[nH]c2c1.

What is the InChIKey of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide?

The InChIKey is OSCPDGKVODNJJH-QGOAFFKASA-N. The full InChI is InChI=1S/C26H16F6N6O/c27-25(28,29)19-7-3-1-5-16(19)23-35-24(17-6-2-4-8-20(17)26(30,31)32)38(37-23)13-18(22(33)39)14-9-10-15-12-34-36-21(15)11-14/h1-13H,(H2,33,39)(H,34,36)/b18-13+.

What are the key properties of (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide?

(E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide has a molecular weight of 542.44 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-bis[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide is sourced from PubChem (CID 175436895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).