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

C12H11BrFN5O3 — CID 139510610

IUPAC[(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C/F)Cn1ncn(-c2ccc(Br)nc2)c1=O
InChIInChI=1S/C12H11BrFN5O3/c13-10-2-1-9(5-15-10)18-7-17-19(12(18)22)6-8(3-14)4-16-11(20)21/h1-3,5,7,16H,4,6H2,(H,20,21)/b8-3-
InChIKeyIQDYNBGHLZEPSU-BAQGIRSFSA-N
MW372.15 g/mol
LogP1.31
Rot. Bonds5

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

[(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139510610) has the molecular formula C12H11BrFN5O3 and a molecular weight of 372.15 g/mol. Its IUPAC name is [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510610
Molecular FormulaC12H11BrFN5O3
Molecular Weight372.15 g/mol
Exact Mass371.00
IUPAC Name[(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C/F)Cn1ncn(-c2ccc(Br)nc2)c1=O
InChIInChI=1S/C12H11BrFN5O3/c13-10-2-1-9(5-15-10)18-7-17-19(12(18)22)6-8(3-14)4-16-11(20)21/h1-3,5,7,16H,4,6H2,(H,20,21)/b8-3-
InChIKeyIQDYNBGHLZEPSU-BAQGIRSFSA-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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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139510610) is [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is O=C(O)NC/C(=C/F)Cn1ncn(-c2ccc(Br)nc2)c1=O.
What is the InChIKey of [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is IQDYNBGHLZEPSU-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H11BrFN5O3/c13-10-2-1-9(5-15-10)18-7-17-19(12(18)22)6-8(3-14)4-16-11(20)21/h1-3,5,7,16H,4,6H2,(H,20,21)/b8-3-.
What are the key properties of [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(Z)-2-[[4-(6-bromo-3-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 [(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139510610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).