2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol

C16H16N4O — CID 60935643

IUPAC2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol
SMILESCc1nc(-c2cccc(NCc3ccccc3O)c2)n[nH]1
InChIInChI=1S/C16H16N4O/c1-11-18-16(20-19-11)12-6-4-7-14(9-12)17-10-13-5-2-3-8-15(13)21/h2-9,17,21H,10H2,1H3,(H,18,19,20)
InChIKeyVCVHCZUZIYIMHJ-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.10
Rot. Bonds4

About 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol

2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol (PubChem CID 60935643) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol
PubChem CID60935643
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol
SMILESCc1nc(-c2cccc(NCc3ccccc3O)c2)n[nH]1
InChIInChI=1S/C16H16N4O/c1-11-18-16(20-19-11)12-6-4-7-14(9-12)17-10-13-5-2-3-8-15(13)21/h2-9,17,21H,10H2,1H3,(H,18,19,20)
InChIKeyVCVHCZUZIYIMHJ-UHFFFAOYSA-N
XLogP3.10
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol?
The IUPAC name of 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol (CID 60935643) is 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol?
The canonical SMILES for 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol is Cc1nc(-c2cccc(NCc3ccccc3O)c2)n[nH]1.
What is the InChIKey of 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol?
The InChIKey is VCVHCZUZIYIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-11-18-16(20-19-11)12-6-4-7-14(9-12)17-10-13-5-2-3-8-15(13)21/h2-9,17,21H,10H2,1H3,(H,18,19,20).
What are the key properties of 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol?
2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol has a molecular weight of 280.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]phenol is sourced from PubChem (CID 60935643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).