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

C13H18N6O2 — CID 77028228

IUPACN'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide
SMILESCn1cnnc1CNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H18N6O2/c1-19-9-16-17-12(19)8-15-6-7-21-11-4-2-10(3-5-11)13(14)18-20/h2-5,9,15,20H,6-8H2,1H3,(H2,14,18)
InChIKeySOZIQLWQLLXAMO-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.08
Rot. Bonds7

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

N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide (PubChem CID 77028228) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide
PubChem CID77028228
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC NameN'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide
SMILESCn1cnnc1CNCCOc1ccc(C(N)=NO)cc1
InChIInChI=1S/C13H18N6O2/c1-19-9-16-17-12(19)8-15-6-7-21-11-4-2-10(3-5-11)13(14)18-20/h2-5,9,15,20H,6-8H2,1H3,(H2,14,18)
InChIKeySOZIQLWQLLXAMO-UHFFFAOYSA-N
XLogP0.08
TPSA110.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzenecarboximidamide
CID 77029114
N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 77028438
4-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethoxy]benzoic acid
CID 103251260
4-[2-(2-ethoxyethylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025374
N'-hydroxy-4-[2-(2-methylsulfonylethylamino)ethoxy]benzenecarboximidamide
CID 77025497
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 62119001
N'-hydroxy-4-[2-(3-methylbutylamino)ethoxy]benzenecarboximidamide
CID 77025462
N'-hydroxy-4-[2-(3-hydroxypropylamino)ethoxy]benzenecarboximidamide
CID 77029004
4-[2-(3-ethoxypropylamino)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 77025986
2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
CID 77030062
N'-hydroxy-4-[2-(3-propoxypropylamino)ethoxy]benzenecarboximidamide
CID 82941754

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide (CID 77028228) is N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide is Cn1cnnc1CNCCOc1ccc(C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide?
The InChIKey is SOZIQLWQLLXAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-19-9-16-17-12(19)8-15-6-7-21-11-4-2-10(3-5-11)13(14)18-20/h2-5,9,15,20H,6-8H2,1H3,(H2,14,18).
What are the key properties of N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide?
N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide has a molecular weight of 290.33 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 77028228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).