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

C17H18BrF3N4O3 — CID 154597421

IUPACtert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1ncn(-c2ccc(Br)cc2F)c1=O)=C(F)F
InChIInChI=1S/C17H18BrF3N4O3/c1-17(2,3)28-15(26)22-7-10(14(20)21)8-25-16(27)24(9-23-25)13-5-4-11(18)6-12(13)19/h4-6,9H,7-8H2,1-3H3,(H,22,26)
InChIKeyUNJHLMIAKAMHSM-UHFFFAOYSA-N
MW463.25 g/mol
LogP3.61
Rot. Bonds5

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

tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate (PubChem CID 154597421) 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-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
PubChem CID154597421
Molecular FormulaC17H18BrF3N4O3
Molecular Weight463.25 g/mol
Exact Mass462.05
IUPAC Nametert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cn1ncn(-c2ccc(Br)cc2F)c1=O)=C(F)F
InChIInChI=1S/C17H18BrF3N4O3/c1-17(2,3)28-15(26)22-7-10(14(20)21)8-25-16(27)24(9-23-25)13-5-4-11(18)6-12(13)19/h4-6,9H,7-8H2,1-3H3,(H,22,26)
InChIKeyUNJHLMIAKAMHSM-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-[[4-[(6-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 154597417
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-(3-bromophenyl)-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044453
tert-butyl N-[(E)-2-[[4-(3-bromophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 153437924
tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-5-oxotetrazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044431
tert-butyl N-[2-[[4-[(5-bromothiophen-2-yl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate
CID 166044441
[(E)-3-amino-5-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-6-fluoro-2-methylhex-5-en-2-yl] benzoate
CID 175071380
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-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
[2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
CID 166060484
tert-butyl 2-[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 156507155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(Cn1ncn(-c2ccc(Br)cc2F)c1=O)=C(F)F.
What is the InChIKey of tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
The InChIKey is UNJHLMIAKAMHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N4O3/c1-17(2,3)28-15(26)22-7-10(14(20)21)8-25-16(27)24(9-23-25)13-5-4-11(18)6-12(13)19/h4-6,9H,7-8H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate?
tert-butyl N-[2-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate has a molecular weight of 463.25 g/mol, XLogP of 3.61, 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-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154597421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).