4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

C11H12BrN5OS — CID 114905121

IUPAC4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1nnc(Sc2cc(Br)ccc2/C(N)=N/O)n1C
InChIInChI=1S/C11H12BrN5OS/c1-6-14-15-11(17(6)2)19-9-5-7(12)3-4-8(9)10(13)16-18/h3-5,18H,1-2H3,(H2,13,16)
InChIKeyLXJJVOSWKZQDQM-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.13
Rot. Bonds3

About 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide

4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 114905121) has the molecular formula C11H12BrN5OS and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
PubChem CID114905121
Molecular FormulaC11H12BrN5OS
Molecular Weight342.22 g/mol
Exact Mass340.99
IUPAC Name4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1nnc(Sc2cc(Br)ccc2/C(N)=N/O)n1C
InChIInChI=1S/C11H12BrN5OS/c1-6-14-15-11(17(6)2)19-9-5-7(12)3-4-8(9)10(13)16-18/h3-5,18H,1-2H3,(H2,13,16)
InChIKeyLXJJVOSWKZQDQM-UHFFFAOYSA-N
XLogP2.13
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 81302764
4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
CID 137000762
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107931097
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 55223405
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969401
4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905115
4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide
CID 114905123
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969629
N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63814905
4-bromo-2-(2,5-dichlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114905058
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 63513169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide (CID 114905121) is 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is Cc1nnc(Sc2cc(Br)ccc2/C(N)=N/O)n1C.
What is the InChIKey of 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is LXJJVOSWKZQDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5OS/c1-6-14-15-11(17(6)2)19-9-5-7(12)3-4-8(9)10(13)16-18/h3-5,18H,1-2H3,(H2,13,16).
What are the key properties of 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide?
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 342.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114905121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).