[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate

C23H23F3N4O3 — CID 175152721

About [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate

[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate (PubChem CID 175152721) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate
• PubChem CID: 175152721
• Molecular Formula: C23H23F3N4O3
• Molecular Weight: 460.46 g/mol
• Exact Mass: 460.17
• IUPAC Name: [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate
• SMILES: C/C(=C\c1ccc(OC(=O)NC(C)(C)C)cc1)c1ncn(-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C23H23F3N4O3/c1-15(13-16-5-9-18(10-6-16)32-21(31)28-22(2,3)4)20-27-14-30(29-20)17-7-11-19(12-8-17)33-23(24,25)26/h5-14H,1-4H3,(H,28,31)/b15-13+
• InChIKey: PPGNLTVWCHNKNI-FYWRMAATSA-N
• XLogP: 5.61
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.46
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate?

The IUPAC name of [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate (CID 175152721) is [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate.

What is the SMILES notation for [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate?

The canonical SMILES for [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate is C/C(=C\c1ccc(OC(=O)NC(C)(C)C)cc1)c1ncn(-c2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate?

The InChIKey is PPGNLTVWCHNKNI-FYWRMAATSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-15(13-16-5-9-18(10-6-16)32-21(31)28-22(2,3)4)20-27-14-30(29-20)17-7-11-19(12-8-17)33-23(24,25)26/h5-14H,1-4H3,(H,28,31)/b15-13+.

What are the key properties of [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate?

[4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate has a molecular weight of 460.46 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]prop-1-enyl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 175152721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).