4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C22H21N7O3 — CID 135495769

IUPAC4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C22H21N7O3/c1-31-18-10-6-16(7-11-18)25-21-26-20(23-14-19-3-2-12-32-19)27-22(28-21)29-24-13-15-4-8-17(30)9-5-15/h2-13,30H,14H2,1H3,(H3,23,25,26,27,28,29)/b24-13+
InChIKeyJHRXGZWHHGANFJ-ZMOGYAJESA-N
MW431.46 g/mol
LogP3.98
Rot. Bonds9

About 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135495769) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135495769
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C22H21N7O3/c1-31-18-10-6-16(7-11-18)25-21-26-20(23-14-19-3-2-12-32-19)27-22(28-21)29-24-13-15-4-8-17(30)9-5-15/h2-13,30H,14H2,1H3,(H3,23,25,26,27,28,29)/b24-13+
InChIKeyJHRXGZWHHGANFJ-ZMOGYAJESA-N
XLogP3.98
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135495769) is 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is JHRXGZWHHGANFJ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H21N7O3/c1-31-18-10-6-16(7-11-18)25-21-26-20(23-14-19-3-2-12-32-19)27-22(28-21)29-24-13-15-4-8-17(30)9-5-15/h2-13,30H,14H2,1H3,(H3,23,25,26,27,28,29)/b24-13+.
What are the key properties of 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 431.46 g/mol, XLogP of 3.98, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135495769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).