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

C12H14BrN5O2S — CID 82787169

IUPAC3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCCCn1c(Sc2ccc(/C(N)=N/O)cc2Br)n[nH]c1=O
InChIInChI=1S/C12H14BrN5O2S/c1-2-5-18-11(19)15-16-12(18)21-9-4-3-7(6-8(9)13)10(14)17-20/h3-4,6,20H,2,5H2,1H3,(H2,14,17)(H,15,19)
InChIKeyLTURSUMXZAAOQG-UHFFFAOYSA-N
MW372.25 g/mol
LogP1.99
Rot. Bonds5

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

3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 82787169) has the molecular formula C12H14BrN5O2S and a molecular weight of 372.25 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID82787169
Molecular FormulaC12H14BrN5O2S
Molecular Weight372.25 g/mol
Exact Mass371.01
IUPAC Name3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILESCCCn1c(Sc2ccc(/C(N)=N/O)cc2Br)n[nH]c1=O
InChIInChI=1S/C12H14BrN5O2S/c1-2-5-18-11(19)15-16-12(18)21-9-4-3-7(6-8(9)13)10(14)17-20/h3-4,6,20H,2,5H2,1H3,(H2,14,17)(H,15,19)
InChIKeyLTURSUMXZAAOQG-UHFFFAOYSA-N
XLogP1.99
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 51.99
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'}

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Related Compounds

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975652
3-[2-bromo-4-(hydroxymethyl)phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114063175
3-(4-acetyl-2-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882174
3-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 78951373
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63819692
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868
N'-hydroxy-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanimidamide
CID 76873092
3-[4-amino-2-(trifluoromethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62884760
2-bromo-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 114061047
3-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylbenzamide
CID 82989406
3-fluoro-N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76975642
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63817820

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 82787169) is 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is CCCn1c(Sc2ccc(/C(N)=N/O)cc2Br)n[nH]c1=O.
What is the InChIKey of 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is LTURSUMXZAAOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O2S/c1-2-5-18-11(19)15-16-12(18)21-9-4-3-7(6-8(9)13)10(14)17-20/h3-4,6,20H,2,5H2,1H3,(H2,14,17)(H,15,19).
What are the key properties of 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 372.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 82787169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).