2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

C15H10Cl2N4O — CID 135771210

IUPAC2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1-c1ccccc1
InChIInChI=1S/C15H10Cl2N4O/c16-12-6-11(14(22)13(17)7-12)8-19-21-9-18-20-15(21)10-4-2-1-3-5-10/h1-9,22H/b19-8+
InChIKeyQWQNSVGFAHGOPN-UFWORHAWSA-N
MW333.18 g/mol
LogP3.84
Rot. Bonds3

About 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol

2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol (PubChem CID 135771210) has the molecular formula C15H10Cl2N4O and a molecular weight of 333.18 g/mol. Its IUPAC name is 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
PubChem CID135771210
Molecular FormulaC15H10Cl2N4O
Molecular Weight333.18 g/mol
Exact Mass332.02
IUPAC Name2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1-c1ccccc1
InChIInChI=1S/C15H10Cl2N4O/c16-12-6-11(14(22)13(17)7-12)8-19-21-9-18-20-15(21)10-4-2-1-3-5-10/h1-9,22H/b19-8+
InChIKeyQWQNSVGFAHGOPN-UFWORHAWSA-N
XLogP3.84
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol (CID 135771210) is 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol is Oc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1-c1ccccc1.
What is the InChIKey of 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The InChIKey is QWQNSVGFAHGOPN-UFWORHAWSA-N. The full InChI is InChI=1S/C15H10Cl2N4O/c16-12-6-11(14(22)13(17)7-12)8-19-21-9-18-20-15(21)10-4-2-1-3-5-10/h1-9,22H/b19-8+.
What are the key properties of 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol has a molecular weight of 333.18 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 135771210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).