4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol

C11H14N4O2 — CID 103953804

IUPAC4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol
SMILESCn1cnc(CNCc2ccc(O)c(O)c2)n1
InChIInChI=1S/C11H14N4O2/c1-15-7-13-11(14-15)6-12-5-8-2-3-9(16)10(17)4-8/h2-4,7,12,16-17H,5-6H2,1H3
InChIKeyYCAYTRGVHUVZNG-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.52
Rot. Bonds4

About 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol

4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol (PubChem CID 103953804) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol
PubChem CID103953804
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol
SMILESCn1cnc(CNCc2ccc(O)c(O)c2)n1
InChIInChI=1S/C11H14N4O2/c1-15-7-13-11(14-15)6-12-5-8-2-3-9(16)10(17)4-8/h2-4,7,12,16-17H,5-6H2,1H3
InChIKeyYCAYTRGVHUVZNG-UHFFFAOYSA-N
XLogP0.52
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884413
1-(4-fluoro-3-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884423
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884596
4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
CID 112668482
1-[4-(methoxymethyl)phenyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884557
1-(1-methyl-2,3-dihydroindol-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884310
1-(3-methoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884458
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(1-propylpyrrol-3-yl)methanamine
CID 103527603
4-hydroxy-3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 113358719
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol
CID 60664482
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol (CID 103953804) is 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol is Cn1cnc(CNCc2ccc(O)c(O)c2)n1.
What is the InChIKey of 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is YCAYTRGVHUVZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-15-7-13-11(14-15)6-12-5-8-2-3-9(16)10(17)4-8/h2-4,7,12,16-17H,5-6H2,1H3.
What are the key properties of 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol?
4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 234.26 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 103953804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).