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

C13H18N6O — CID 77029668

IUPACN'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
SMILESCC(NCc1ccc(C(N)=NO)cc1)c1nncn1C
InChIInChI=1S/C13H18N6O/c1-9(13-17-16-8-19(13)2)15-7-10-3-5-11(6-4-10)12(14)18-20/h3-6,8-9,15,20H,7H2,1-2H3,(H2,14,18)
InChIKeyWHCQLDIMANQDMZ-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.76
Rot. Bonds5

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

N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide (PubChem CID 77029668) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
PubChem CID77029668
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC NameN'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
SMILESCC(NCc1ccc(C(N)=NO)cc1)c1nncn1C
InChIInChI=1S/C13H18N6O/c1-9(13-17-16-8-19(13)2)15-7-10-3-5-11(6-4-10)12(14)18-20/h3-6,8-9,15,20H,7H2,1-2H3,(H2,14,18)
InChIKeyWHCQLDIMANQDMZ-UHFFFAOYSA-N
XLogP0.76
TPSA101.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.76
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

N-[(4-ethylphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703003
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43703063
N-[(4-ethoxyphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702990
N'-hydroxy-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 77028438
N-[(6-methyl-3-pyridinyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104753454
2-bromo-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 55148682
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 77000863
4-[[1-(diethylamino)propan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032034
N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81408328
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
4-[(1-ethoxypropan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032610
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62095975

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide (CID 77029668) is N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide is CC(NCc1ccc(C(N)=NO)cc1)c1nncn1C.
What is the InChIKey of N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide?
The InChIKey is WHCQLDIMANQDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-9(13-17-16-8-19(13)2)15-7-10-3-5-11(6-4-10)12(14)18-20/h3-6,8-9,15,20H,7H2,1-2H3,(H2,14,18).
What are the key properties of N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide?
N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide has a molecular weight of 274.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77029668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).