[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate

C17H18BrF3N4O3 — CID 175477971

About [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate

[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate (PubChem CID 175477971) has the molecular formula C17H18BrF3N4O3 and a molecular weight of 463.25 g/mol. Its IUPAC name is [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
• PubChem CID: 175477971
• Molecular Formula: C17H18BrF3N4O3
• Molecular Weight: 463.25 g/mol
• Exact Mass: 462.05
• IUPAC Name: [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OC/C(=C\F)Cn1ncn(-c2cc(F)c(Br)c(F)c2)c1=O
• InChI: InChI=1S/C17H18BrF3N4O3/c1-17(2,3)23-15(26)28-8-10(6-19)7-25-16(27)24(9-22-25)11-4-12(20)14(18)13(21)5-11/h4-6,9H,7-8H2,1-3H3,(H,23,26)/b10-6-
• InChIKey: BTBUPGHBXZUTPK-POHAHGRESA-N
• XLogP: 3.45
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.25
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?

The IUPAC name of [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate (CID 175477971) is [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate.

What is the SMILES notation for [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?

The canonical SMILES for [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC/C(=C\F)Cn1ncn(-c2cc(F)c(Br)c(F)c2)c1=O.

What is the InChIKey of [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?

The InChIKey is BTBUPGHBXZUTPK-POHAHGRESA-N. The full InChI is InChI=1S/C17H18BrF3N4O3/c1-17(2,3)23-15(26)28-8-10(6-19)7-25-16(27)24(9-22-25)11-4-12(20)14(18)13(21)5-11/h4-6,9H,7-8H2,1-3H3,(H,23,26)/b10-6-.

What are the key properties of [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?

[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate has a molecular weight of 463.25 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate is sourced from PubChem (CID 175477971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).