N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide

C13H18N6O — CID 114483081

IUPACN'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCCn1ccnn1
InChIInChI=1S/C13H18N6O/c1-10-8-11(13(14)17-20)2-3-12(10)9-15-4-6-19-7-5-16-18-19/h2-3,5,7-8,15,20H,4,6,9H2,1H3,(H2,14,17)
InChIKeyHREUXCBYOLUZKG-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.47
Rot. Bonds6

About N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide (PubChem CID 114483081) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide
PubChem CID114483081
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC NameN'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNCCn1ccnn1
InChIInChI=1S/C13H18N6O/c1-10-8-11(13(14)17-20)2-3-12(10)9-15-4-6-19-7-5-16-18-19/h2-3,5,7-8,15,20H,4,6,9H2,1H3,(H2,14,17)
InChIKeyHREUXCBYOLUZKG-UHFFFAOYSA-N
XLogP0.47
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide
CID 114482818
N'-hydroxy-4-[[2-(triazol-1-yl)ethylamino]methyl]pyridine-2-carboximidamide
CID 136824793
N'-hydroxy-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
CID 114482992
N'-hydroxy-4-[[2-(2-methoxyethoxy)ethylamino]methyl]-3-methylbenzenecarboximidamide
CID 114482862
4-[(3-ethoxypropylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482681
3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea
CID 114483056
N'-hydroxy-3-[[3-(triazol-1-yl)propylamino]methyl]pyridine-2-carboximidamide
CID 136824794
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
N'-hydroxy-3-methyl-4-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]benzenecarboximidamide
CID 114482834
4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 107453283

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide (CID 114483081) is N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNCCn1ccnn1.
What is the InChIKey of N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide?
The InChIKey is HREUXCBYOLUZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-10-8-11(13(14)17-20)2-3-12(10)9-15-4-6-19-7-5-16-18-19/h2-3,5,7-8,15,20H,4,6,9H2,1H3,(H2,14,17).
What are the key properties of N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide has a molecular weight of 274.33 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 114483081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).