4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol

C17H17N7O — CID 91930533

IUPAC4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol
SMILESCNc1nc(/N=N/Cc2ccc(O)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H17N7O/c1-18-15-21-16(20-13-5-3-2-4-6-13)23-17(22-15)24-19-11-12-7-9-14(25)10-8-12/h2-10,25H,11H2,1H3,(H2,18,20,21,22,23)/b24-19+
InChIKeyRQAULCNXGFWVJF-LYBHJNIJSA-N
MW335.37 g/mol
LogP3.65
Rot. Bonds6

About 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol

4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol (PubChem CID 91930533) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol.

Molecular Properties

Compound Name4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol
PubChem CID91930533
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol
SMILESCNc1nc(/N=N/Cc2ccc(O)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C17H17N7O/c1-18-15-21-16(20-13-5-3-2-4-6-13)23-17(22-15)24-19-11-12-7-9-14(25)10-8-12/h2-10,25H,11H2,1H3,(H2,18,20,21,22,23)/b24-19+
InChIKeyRQAULCNXGFWVJF-LYBHJNIJSA-N
XLogP3.65
TPSA107.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol?
The IUPAC name of 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol (CID 91930533) is 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol.
What is the SMILES notation for 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol?
The canonical SMILES for 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol is CNc1nc(/N=N/Cc2ccc(O)cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol?
The InChIKey is RQAULCNXGFWVJF-LYBHJNIJSA-N. The full InChI is InChI=1S/C17H17N7O/c1-18-15-21-16(20-13-5-3-2-4-6-13)23-17(22-15)24-19-11-12-7-9-14(25)10-8-12/h2-10,25H,11H2,1H3,(H2,18,20,21,22,23)/b24-19+.
What are the key properties of 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol?
4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol has a molecular weight of 335.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]diazenyl]methyl]phenol is sourced from PubChem (CID 91930533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).