4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide

C13H16BrN5O — CID 114904187

IUPAC4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCCc1nc(CC)n(-c2cc(Br)ccc2/C(N)=N/O)n1
InChIInChI=1S/C13H16BrN5O/c1-3-11-16-12(4-2)19(17-11)10-7-8(14)5-6-9(10)13(15)18-20/h5-7,20H,3-4H2,1-2H3,(H2,15,18)
InChIKeyWWMUSUPQBFDRER-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.25
Rot. Bonds4

About 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide

4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 114904187) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID114904187
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCCc1nc(CC)n(-c2cc(Br)ccc2/C(N)=N/O)n1
InChIInChI=1S/C13H16BrN5O/c1-3-11-16-12(4-2)19(17-11)10-7-8(14)5-6-9(10)13(15)18-20/h5-7,20H,3-4H2,1-2H3,(H2,15,18)
InChIKeyWWMUSUPQBFDRER-UHFFFAOYSA-N
XLogP2.25
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)phenyl]ethanol
CID 82970450
1-[4-bromo-2-(bromomethyl)phenyl]-3,5-diethyl-1,2,4-triazole
CID 114061635
4-bromo-N'-hydroxy-2-(2-propylimidazol-1-yl)benzenecarboximidamide
CID 114904183
4-bromo-N'-hydroxy-2-(2-methylimidazol-1-yl)benzenecarboximidamide
CID 114904167
5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114893582
4-chloro-2-(3,5-diethylpyrazol-1-yl)-N'-hydroxybenzenecarboximidamide
CID 82694324
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938898
4-bromo-2-(3,5-dimethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114903868
1-[2-bromo-4-(chloromethyl)phenyl]-3,5-diethyl-1,2,4-triazole
CID 114062595
4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
CID 114904035
4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904105
5-bromo-N'-hydroxy-2-(2-propylimidazol-1-yl)benzenecarboximidamide
CID 114892684

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide (CID 114904187) is 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide is CCc1nc(CC)n(-c2cc(Br)ccc2/C(N)=N/O)n1.
What is the InChIKey of 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is WWMUSUPQBFDRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-3-11-16-12(4-2)19(17-11)10-7-8(14)5-6-9(10)13(15)18-20/h5-7,20H,3-4H2,1-2H3,(H2,15,18).
What are the key properties of 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide?
4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 338.21 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,5-diethyl-1,2,4-triazol-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114904187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).