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

C13H13BrFN5O3 — CID 139510827

IUPAC[(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCc1cc(-n2cnn(C/C(=C/F)CNC(=O)O)c2=O)ncc1Br
InChIInChI=1S/C13H13BrFN5O3/c1-8-2-11(16-5-10(8)14)19-7-18-20(13(19)23)6-9(3-15)4-17-12(21)22/h2-3,5,7,17H,4,6H2,1H3,(H,21,22)/b9-3+
InChIKeyRYUSCQIBPVADQA-YCRREMRBSA-N
MW386.18 g/mol
LogP1.62
Rot. Bonds5

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

[(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139510827) has the molecular formula C13H13BrFN5O3 and a molecular weight of 386.18 g/mol. Its IUPAC name is [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510827
Molecular FormulaC13H13BrFN5O3
Molecular Weight386.18 g/mol
Exact Mass385.02
IUPAC Name[(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCc1cc(-n2cnn(C/C(=C/F)CNC(=O)O)c2=O)ncc1Br
InChIInChI=1S/C13H13BrFN5O3/c1-8-2-11(16-5-10(8)14)19-7-18-20(13(19)23)6-9(3-15)4-17-12(21)22/h2-3,5,7,17H,4,6H2,1H3,(H,21,22)/b9-3+
InChIKeyRYUSCQIBPVADQA-YCRREMRBSA-N
XLogP1.62
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139510827) is [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is Cc1cc(-n2cnn(C/C(=C/F)CNC(=O)O)c2=O)ncc1Br.
What is the InChIKey of [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is RYUSCQIBPVADQA-YCRREMRBSA-N. The full InChI is InChI=1S/C13H13BrFN5O3/c1-8-2-11(16-5-10(8)14)19-7-18-20(13(19)23)6-9(3-15)4-17-12(21)22/h2-3,5,7,17H,4,6H2,1H3,(H,21,22)/b9-3+.
What are the key properties of [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 386.18 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[4-(5-bromo-4-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139510827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).