[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

C12H11BrFN5O3 — CID 139510919

IUPAC[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(=CF)Cn1ncn(-c2cccc(Br)n2)c1=O
InChIInChI=1S/C12H11BrFN5O3/c13-9-2-1-3-10(17-9)18-7-16-19(12(18)22)6-8(4-14)5-15-11(20)21/h1-4,7,15H,5-6H2,(H,20,21)
InChIKeyLFXSRZAVQRZFKL-UHFFFAOYSA-N
MW372.15 g/mol
LogP1.31
Rot. Bonds5

About [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139510919) has the molecular formula C12H11BrFN5O3 and a molecular weight of 372.15 g/mol. Its IUPAC name is [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510919
Molecular FormulaC12H11BrFN5O3
Molecular Weight372.15 g/mol
Exact Mass371.00
IUPAC Name[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(=CF)Cn1ncn(-c2cccc(Br)n2)c1=O
InChIInChI=1S/C12H11BrFN5O3/c13-9-2-1-3-10(17-9)18-7-16-19(12(18)22)6-8(4-14)5-15-11(20)21/h1-4,7,15H,5-6H2,(H,20,21)
InChIKeyLFXSRZAVQRZFKL-UHFFFAOYSA-N
XLogP1.31
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(6-Bromopyridin-2-yl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 87350062
[(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510610
[2-[[4-(6-Bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510612
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one
CID 139510670
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-2-pyridinyl)-1,2,4-triazol-3-one
CID 139510704
[(E)-2-[[4-(2-bromo-4-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510708
[2-[[4-(2-Bromo-4-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510709
[(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510712
[2-[[4-(5-Bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510713
[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510807
[2-[[4-(5-Bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510808
[(Z)-2-[[4-(5-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510821

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139510919) is [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is O=C(O)NCC(=CF)Cn1ncn(-c2cccc(Br)n2)c1=O.
What is the InChIKey of [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is LFXSRZAVQRZFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN5O3/c13-9-2-1-3-10(17-9)18-7-16-19(12(18)22)6-8(4-14)5-15-11(20)21/h1-4,7,15H,5-6H2,(H,20,21).
What are the key properties of [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 372.15 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139510919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).