2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol

C16H16N4O — CID 115951256

IUPAC2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
SMILESCc1cccc(CNc2ccccc2-n2cncn2)c1O
InChIInChI=1S/C16H16N4O/c1-12-5-4-6-13(16(12)21)9-18-14-7-2-3-8-15(14)20-11-17-10-19-20/h2-8,10-11,18,21H,9H2,1H3
InChIKeyKDIZTGCSJBVKJU-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.89
Rot. Bonds4

About 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol

2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol (PubChem CID 115951256) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
PubChem CID115951256
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
SMILESCc1cccc(CNc2ccccc2-n2cncn2)c1O
InChIInChI=1S/C16H16N4O/c1-12-5-4-6-13(16(12)21)9-18-14-7-2-3-8-15(14)20-11-17-10-19-20/h2-8,10-11,18,21H,9H2,1H3
InChIKeyKDIZTGCSJBVKJU-UHFFFAOYSA-N
XLogP2.89
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.89
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

3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
CID 61318676
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
2-chloro-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 115951257
2-methyl-6-[(2-pyrazol-1-ylanilino)methyl]phenol
CID 115904144
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43711706
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452
6-methyl-2-[[2-(1,2,4-triazol-1-yl)anilino]methyl]pyridin-3-ol
CID 79156738
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62749408
N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
3-[(2-imidazol-1-ylanilino)methyl]benzene-1,2-diol
CID 61320323

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The IUPAC name of 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol (CID 115951256) is 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol is Cc1cccc(CNc2ccccc2-n2cncn2)c1O.
What is the InChIKey of 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
The InChIKey is KDIZTGCSJBVKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-5-4-6-13(16(12)21)9-18-14-7-2-3-8-15(14)20-11-17-10-19-20/h2-8,10-11,18,21H,9H2,1H3.
What are the key properties of 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol?
2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol has a molecular weight of 280.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol is sourced from PubChem (CID 115951256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).