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

C13H10BrF3N4O3 — CID 175477994

IUPAC[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
SMILESNC(=O)OCC(=CF)Cn1ncn(-c2cc(F)c(Br)cc2F)c1=O
InChIInChI=1S/C13H10BrF3N4O3/c14-8-1-10(17)11(2-9(8)16)20-6-19-21(13(20)23)4-7(3-15)5-24-12(18)22/h1-3,6H,4-5H2,(H2,18,22)
InChIKeyORDAZSNJIYJRTP-UHFFFAOYSA-N
MW407.15 g/mol
LogP2.02
Rot. Bonds5

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

[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate (PubChem CID 175477994) has the molecular formula C13H10BrF3N4O3 and a molecular weight of 407.15 g/mol. Its IUPAC name is [2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate.

Molecular Properties

Compound Name[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
PubChem CID175477994
Molecular FormulaC13H10BrF3N4O3
Molecular Weight407.15 g/mol
Exact Mass405.99
IUPAC Name[2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate
SMILESNC(=O)OCC(=CF)Cn1ncn(-c2cc(F)c(Br)cc2F)c1=O
InChIInChI=1S/C13H10BrF3N4O3/c14-8-1-10(17)11(2-9(8)16)20-6-19-21(13(20)23)4-7(3-15)5-24-12(18)22/h1-3,6H,4-5H2,(H2,18,22)
InChIKeyORDAZSNJIYJRTP-UHFFFAOYSA-N
XLogP2.02
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 52.02
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 [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 [2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate (CID 175477994) is [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 [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 [2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate is NC(=O)OCC(=CF)Cn1ncn(-c2cc(F)c(Br)cc2F)c1=O.
What is the InChIKey of [2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
The InChIKey is ORDAZSNJIYJRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N4O3/c14-8-1-10(17)11(2-9(8)16)20-6-19-21(13(20)23)4-7(3-15)5-24-12(18)22/h1-3,6H,4-5H2,(H2,18,22).
What are the key properties of [2-[[4-(4-bromo-2,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl] carbamate?
[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 407.15 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 175477994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).