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

C17H20BrFN4O3 — CID 153437924

IUPACtert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1ncn(-c2cccc(Br)c2)c1=O
InChIInChI=1S/C17H20BrFN4O3/c1-17(2,3)26-15(24)20-9-12(8-19)10-23-16(25)22(11-21-23)14-6-4-5-13(18)7-14/h4-8,11H,9-10H2,1-3H3,(H,20,24)/b12-8+
InChIKeyBKDKKMWGZOGWHK-XYOKQWHBSA-N
MW427.27 g/mol
LogP3.17
Rot. Bonds5

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

tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 153437924) has the molecular formula C17H20BrFN4O3 and a molecular weight of 427.27 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID153437924
Molecular FormulaC17H20BrFN4O3
Molecular Weight427.27 g/mol
Exact Mass426.07
IUPAC Nametert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cn1ncn(-c2cccc(Br)c2)c1=O
InChIInChI=1S/C17H20BrFN4O3/c1-17(2,3)26-15(24)20-9-12(8-19)10-23-16(25)22(11-21-23)14-6-4-5-13(18)7-14/h4-8,11H,9-10H2,1-3H3,(H,20,24)/b12-8+
InChIKeyBKDKKMWGZOGWHK-XYOKQWHBSA-N
XLogP3.17
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(E)-2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406467
tert-butyl N-[(Z)-2-[[4-(4-bromo-2,6-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437928
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
tert-butyl N-[(E)-2-[[4-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]phenyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153406453
tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597421
tert-butyl N-[3-fluoro-2-[[4-[6-[2-(6-methoxy-3-pyridinyl)ethynyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-1-yl]methyl]prop-2-enyl]carbamate
CID 175064396
tert-butyl N-[2-[[4-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044453
[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139511043
[(Z)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139513004
[(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
[2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510612
tert-butyl N-[3-fluoro-2-[[4-(4-hydroxyphenyl)triazol-2-yl]methyl]prop-2-enyl]carbamate
CID 161488929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate (CID 153437924) is tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)Cn1ncn(-c2cccc(Br)c2)c1=O.
What is the InChIKey of tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is BKDKKMWGZOGWHK-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H20BrFN4O3/c1-17(2,3)26-15(24)20-9-12(8-19)10-23-16(25)22(11-21-23)14-6-4-5-13(18)7-14/h4-8,11H,9-10H2,1-3H3,(H,20,24)/b12-8+.
What are the key properties of tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 427.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 153437924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).