4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol

C22H20N4O — CID 143121892

IUPAC4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(O)cc3)nnc2c1
InChIInChI=1S/C22H20N4O/c1-13-5-4-6-14(2)20(13)16-11-15(3)21-19(12-16)25-26-22(24-21)23-17-7-9-18(27)10-8-17/h4-12,27H,1-3H3,(H,23,24,26)
InChIKeyCRRCNOYQRZERIH-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.07
Rot. Bonds3

About 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol

4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol (PubChem CID 143121892) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol.

Molecular Properties

Compound Name4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol
PubChem CID143121892
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(O)cc3)nnc2c1
InChIInChI=1S/C22H20N4O/c1-13-5-4-6-14(2)20(13)16-11-15(3)21-19(12-16)25-26-22(24-21)23-17-7-9-18(27)10-8-17/h4-12,27H,1-3H3,(H,23,24,26)
InChIKeyCRRCNOYQRZERIH-UHFFFAOYSA-N
XLogP5.07
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol?
The IUPAC name of 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol (CID 143121892) is 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol.
What is the SMILES notation for 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol?
The canonical SMILES for 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(O)cc3)nnc2c1.
What is the InChIKey of 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol?
The InChIKey is CRRCNOYQRZERIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-13-5-4-6-14(2)20(13)16-11-15(3)21-19(12-16)25-26-22(24-21)23-17-7-9-18(27)10-8-17/h4-12,27H,1-3H3,(H,23,24,26).
What are the key properties of 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol?
4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol has a molecular weight of 356.43 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenol is sourced from PubChem (CID 143121892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).