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

C16H16N4O — CID 115904248

IUPAC2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol
SMILESCc1cccc(CNc2cccc(-n3cnnc3)c2)c1O
InChIInChI=1S/C16H16N4O/c1-12-4-2-5-13(16(12)21)9-17-14-6-3-7-15(8-14)20-10-18-19-11-20/h2-8,10-11,17,21H,9H2,1H3
InChIKeyZTBIMBMTCRJYIM-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.89
Rot. Bonds4

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

2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol (PubChem CID 115904248) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol
PubChem CID115904248
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol
SMILESCc1cccc(CNc2cccc(-n3cnnc3)c2)c1O
InChIInChI=1S/C16H16N4O/c1-12-4-2-5-13(16(12)21)9-17-14-6-3-7-15(8-14)20-10-18-19-11-20/h2-8,10-11,17,21H,9H2,1H3
InChIKeyZTBIMBMTCRJYIM-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

N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691916
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
CID 43691958
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]aniline
CID 43678312
N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691900
N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
2-methyl-6-[[4-methyl-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951655
N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691927
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
N-pentyl-3-(1,2,4-triazol-4-yl)aniline
CID 43691893
N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692029
2-[[[6-(dimethylamino)-3-pyridinyl]amino]methyl]-6-methylphenol
CID 112553810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol?
The IUPAC name of 2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol (CID 115904248) is 2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol is Cc1cccc(CNc2cccc(-n3cnnc3)c2)c1O.
What is the InChIKey of 2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol?
The InChIKey is ZTBIMBMTCRJYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-4-2-5-13(16(12)21)9-17-14-6-3-7-15(8-14)20-10-18-19-11-20/h2-8,10-11,17,21H,9H2,1H3.
What are the key properties of 2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol?
2-methyl-6-[[3-(1,2,4-triazol-4-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-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol is sourced from PubChem (CID 115904248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).