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

C17H18BrF3N4O3 — CID 175477937

IUPACtert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)Cn1ncn(-c2cc(F)c(Br)cc2F)c1=O
InChIInChI=1S/C17H18BrF3N4O3/c1-17(2,3)28-15(26)22-7-10(6-19)8-25-16(27)24(9-23-25)14-5-12(20)11(18)4-13(14)21/h4-6,9H,7-8H2,1-3H3,(H,22,26)
InChIKeyJFQIXYZTNOJJIA-UHFFFAOYSA-N
MW463.25 g/mol
LogP3.45
Rot. Bonds5

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

tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 175477937) has the molecular formula C17H18BrF3N4O3 and a molecular weight of 463.25 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID175477937
Molecular FormulaC17H18BrF3N4O3
Molecular Weight463.25 g/mol
Exact Mass462.05
IUPAC Nametert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)Cn1ncn(-c2cc(F)c(Br)cc2F)c1=O
InChIInChI=1S/C17H18BrF3N4O3/c1-17(2,3)28-15(26)22-7-10(6-19)8-25-16(27)24(9-23-25)14-5-12(20)11(18)4-13(14)21/h4-6,9H,7-8H2,1-3H3,(H,22,26)
InChIKeyJFQIXYZTNOJJIA-UHFFFAOYSA-N
XLogP3.45
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (CID 175477937) is tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)Cn1ncn(-c2cc(F)c(Br)cc2F)c1=O.
What is the InChIKey of tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is JFQIXYZTNOJJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O3/c1-17(2,3)28-15(26)22-7-10(6-19)8-25-16(27)24(9-23-25)14-5-12(20)11(18)4-13(14)21/h4-6,9H,7-8H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate 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 tert-butyl N-[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 175477937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).