2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol

C12H16N4O2 — CID 103884327

IUPAC2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
SMILESCOc1cccc(CNCc2ncn(C)n2)c1O
InChIInChI=1S/C12H16N4O2/c1-16-8-14-11(15-16)7-13-6-9-4-3-5-10(18-2)12(9)17/h3-5,8,13,17H,6-7H2,1-2H3
InChIKeyQSKYSPSQWBNSPX-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.82
Rot. Bonds5

About 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol

2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol (PubChem CID 103884327) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
PubChem CID103884327
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
SMILESCOc1cccc(CNCc2ncn(C)n2)c1O
InChIInChI=1S/C12H16N4O2/c1-16-8-14-11(15-16)7-13-6-9-4-3-5-10(18-2)12(9)17/h3-5,8,13,17H,6-7H2,1-2H3
InChIKeyQSKYSPSQWBNSPX-UHFFFAOYSA-N
XLogP0.82
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884596
2-methoxy-6-[(1,3-thiazol-4-ylmethylamino)methyl]phenol
CID 62732785
2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 112554978
2-methoxy-6-[(1,3-thiazol-5-ylmethylamino)methyl]phenol
CID 104589124
1-(3-methoxyphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884458
2-[(2,3-dimethylbutylamino)methyl]-6-methoxyphenol
CID 64569461
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 103884452
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
2-methoxy-6-[[(4-propoxyphenyl)methylamino]methyl]phenol
CID 45030034
2-[[(1-ethylcyclobutyl)methylamino]methyl]-6-methoxyphenol
CID 103741124
2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 54943974
3-[[(2-hydroxy-3-methoxyphenyl)methylamino]methyl]benzamide
CID 43664707

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol (CID 103884327) is 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol is COc1cccc(CNCc2ncn(C)n2)c1O.
What is the InChIKey of 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol?
The InChIKey is QSKYSPSQWBNSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-16-8-14-11(15-16)7-13-6-9-4-3-5-10(18-2)12(9)17/h3-5,8,13,17H,6-7H2,1-2H3.
What are the key properties of 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol?
2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol has a molecular weight of 248.29 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 103884327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).