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

C16H18BrF2N5O3 — CID 175477988

IUPAC[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC/C(=C/F)Cn1ncn(-c2ncc(Br)cc2F)c1=O
InChIInChI=1S/C16H18BrF2N5O3/c1-16(2,3)22-14(25)27-8-10(5-18)7-24-15(26)23(9-21-24)13-12(19)4-11(17)6-20-13/h4-6,9H,7-8H2,1-3H3,(H,22,25)/b10-5+
InChIKeyLQRXJAOWRUEPBU-BJMVGYQFSA-N
MW446.25 g/mol
LogP2.71
Rot. Bonds5

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

[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate (PubChem CID 175477988) has the molecular formula C16H18BrF2N5O3 and a molecular weight of 446.25 g/mol. Its IUPAC name is [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
PubChem CID175477988
Molecular FormulaC16H18BrF2N5O3
Molecular Weight446.25 g/mol
Exact Mass445.06
IUPAC Name[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC/C(=C/F)Cn1ncn(-c2ncc(Br)cc2F)c1=O
InChIInChI=1S/C16H18BrF2N5O3/c1-16(2,3)22-14(25)27-8-10(5-18)7-24-15(26)23(9-21-24)13-12(19)4-11(17)6-20-13/h4-6,9H,7-8H2,1-3H3,(H,22,25)/b10-5+
InChIKeyLQRXJAOWRUEPBU-BJMVGYQFSA-N
XLogP2.71
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate with MolForge

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Related Compounds

[(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
[(E)-2-[[4-(4-bromo-2-fluorophenyl)-5-oxotetrazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate
CID 175499468
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
[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
CID 175477994
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-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 175477937
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(4-bromo-2-fluorophenyl)-1,2,4-triazol-3-one
CID 139513098
[(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
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?
The IUPAC name of [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate (CID 175477988) is [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate.
What is the SMILES notation for [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?
The canonical SMILES for [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-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(-c2ncc(Br)cc2F)c1=O.
What is the InChIKey of [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?
The InChIKey is LQRXJAOWRUEPBU-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H18BrF2N5O3/c1-16(2,3)22-14(25)27-8-10(5-18)7-24-15(26)23(9-21-24)13-12(19)4-11(17)6-20-13/h4-6,9H,7-8H2,1-3H3,(H,22,25)/b10-5+.
What are the key properties of [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate?
[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate has a molecular weight of 446.25 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] N-tert-butylcarbamate is sourced from PubChem (CID 175477988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).