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

C11H14N4O — CID 103884596

IUPAC2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
SMILESCn1cnc(CNCc2ccccc2O)n1
InChIInChI=1S/C11H14N4O/c1-15-8-13-11(14-15)7-12-6-9-4-2-3-5-10(9)16/h2-5,8,12,16H,6-7H2,1H3
InChIKeySHGYMXWNYDZWND-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.81
Rot. Bonds4

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

2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol (PubChem CID 103884596) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
PubChem CID103884596
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
SMILESCn1cnc(CNCc2ccccc2O)n1
InChIInChI=1S/C11H14N4O/c1-15-8-13-11(14-15)7-12-6-9-4-2-3-5-10(9)16/h2-5,8,12,16H,6-7H2,1H3
InChIKeySHGYMXWNYDZWND-UHFFFAOYSA-N
XLogP0.81
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]benzonitrile
CID 103884452
2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884327
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyrrolidin-1-ylphenyl)methanamine
CID 103884536
4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzene-1,2-diol
CID 103953804
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884401
2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 112554978
1-(1-methylpyrazol-3-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884404
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-quinolin-2-ylmethanamine
CID 103884429
1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884449
2-(ethylaminomethyl)phenol
CID 12995218
2-[[[(2-hydroxyphenyl)methylamino]methylamino]methyl]phenol
CID 59771868
2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 60912930

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol?
The IUPAC name of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol (CID 103884596) is 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol is Cn1cnc(CNCc2ccccc2O)n1.
What is the InChIKey of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol?
The InChIKey is SHGYMXWNYDZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-15-8-13-11(14-15)7-12-6-9-4-2-3-5-10(9)16/h2-5,8,12,16H,6-7H2,1H3.
What are the key properties of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol?
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol has a molecular weight of 218.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 103884596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).