1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid

C17H11F7N4O3 — CID 71494741

About 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid

1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid (PubChem CID 71494741) has the molecular formula C17H11F7N4O3 and a molecular weight of 452.29 g/mol. Its IUPAC name is 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
• PubChem CID: 71494741
• Molecular Formula: C17H11F7N4O3
• Molecular Weight: 452.29 g/mol
• Exact Mass: 452.07
• IUPAC Name: 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
• SMILES: O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(C(=O)O)C1
• InChI: InChI=1S/C17H11F7N4O3/c18-15(14(30)31)6-27(7-15)12(29)1-2-28-8-25-13(26-28)9-3-10(16(19,20)21)5-11(4-9)17(22,23)24/h1-5,8H,6-7H2,(H,30,31)/b2-1-
• InChIKey: AXINXOYCGSRFAV-UPHRSURJSA-N
• XLogP: 3.09
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.29
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
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 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid?

The IUPAC name of 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid (CID 71494741) is 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid?

The canonical SMILES for 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(C(=O)O)C1.

What is the InChIKey of 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid?

The InChIKey is AXINXOYCGSRFAV-UPHRSURJSA-N. The full InChI is InChI=1S/C17H11F7N4O3/c18-15(14(30)31)6-27(7-15)12(29)1-2-28-8-25-13(26-28)9-3-10(16(19,20)21)5-11(4-9)17(22,23)24/h1-5,8H,6-7H2,(H,30,31)/b2-1-.

What are the key properties of 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid?

1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid has a molecular weight of 452.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid is sourced from PubChem (CID 71494741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).