2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

C10H9BrFN5O2S — CID 107537006

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCn1c(Sc2ccc(/C(N)=N/O)c(Br)c2F)n[nH]c1=O
InChIInChI=1S/C10H9BrFN5O2S/c1-17-9(18)14-15-10(17)20-5-3-2-4(8(13)16-19)6(11)7(5)12/h2-3,19H,1H3,(H2,13,16)(H,14,18)
InChIKeyOFVWBGQWECAUHK-UHFFFAOYSA-N
MW362.18 g/mol
LogP1.26
Rot. Bonds3

About 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 107537006) has the molecular formula C10H9BrFN5O2S and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID107537006
Molecular FormulaC10H9BrFN5O2S
Molecular Weight362.18 g/mol
Exact Mass360.96
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCn1c(Sc2ccc(/C(N)=N/O)c(Br)c2F)n[nH]c1=O
InChIInChI=1S/C10H9BrFN5O2S/c1-17-9(18)14-15-10(17)20-5-3-2-4(8(13)16-19)6(11)7(5)12/h2-3,19H,1H3,(H2,13,16)(H,14,18)
InChIKeyOFVWBGQWECAUHK-UHFFFAOYSA-N
XLogP1.26
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 107537006) is 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is Cn1c(Sc2ccc(/C(N)=N/O)c(Br)c2F)n[nH]c1=O.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is OFVWBGQWECAUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN5O2S/c1-17-9(18)14-15-10(17)20-5-3-2-4(8(13)16-19)6(11)7(5)12/h2-3,19H,1H3,(H2,13,16)(H,14,18).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 362.18 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 107537006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).