2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol

C14H15Cl2N5O — CID 139215963

IUPAC2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Nc2nc(Cl)nc(Cl)n2)ccc1O
InChIInChI=1S/C14H15Cl2N5O/c1-14(2,3)9-6-8(4-5-10(9)22)7-17-21-13-19-11(15)18-12(16)20-13/h4-7,22H,1-3H3,(H,18,19,20,21)/b17-7+
InChIKeyODOICIIRSHBQGB-REZTVBANSA-N
MW340.21 g/mol
LogP3.63
Rot. Bonds3

About 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol

2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 139215963) has the molecular formula C14H15Cl2N5O and a molecular weight of 340.21 g/mol. Its IUPAC name is 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID139215963
Molecular FormulaC14H15Cl2N5O
Molecular Weight340.21 g/mol
Exact Mass339.07
IUPAC Name2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Nc2nc(Cl)nc(Cl)n2)ccc1O
InChIInChI=1S/C14H15Cl2N5O/c1-14(2,3)9-6-8(4-5-10(9)22)7-17-21-13-19-11(15)18-12(16)20-13/h4-7,22H,1-3H3,(H,18,19,20,21)/b17-7+
InChIKeyODOICIIRSHBQGB-REZTVBANSA-N
XLogP3.63
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol (CID 139215963) is 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol is CC(C)(C)c1cc(/C=N/Nc2nc(Cl)nc(Cl)n2)ccc1O.
What is the InChIKey of 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is ODOICIIRSHBQGB-REZTVBANSA-N. The full InChI is InChI=1S/C14H15Cl2N5O/c1-14(2,3)9-6-8(4-5-10(9)22)7-17-21-13-19-11(15)18-12(16)20-13/h4-7,22H,1-3H3,(H,18,19,20,21)/b17-7+.
What are the key properties of 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol?
2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 340.21 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(E)-[(4,6-dichloro-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 139215963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).