2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

C9H6Cl2N4O — CID 135458804

IUPAC2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1
InChIInChI=1S/C9H6Cl2N4O/c10-7-1-6(9(16)8(11)2-7)3-14-15-4-12-13-5-15/h1-5,16H/b14-3+
InChIKeyKBPGQCDFJWDPIN-LZWSPWQCSA-N
MW257.08 g/mol
LogP2.17
Rot. Bonds2

About 2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol

2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (PubChem CID 135458804) has the molecular formula C9H6Cl2N4O and a molecular weight of 257.08 g/mol. Its IUPAC name is 2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
PubChem CID135458804
Molecular FormulaC9H6Cl2N4O
Molecular Weight257.08 g/mol
Exact Mass255.99
IUPAC Name2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1
InChIInChI=1S/C9H6Cl2N4O/c10-7-1-6(9(16)8(11)2-7)3-14-15-4-12-13-5-15/h1-5,16H/b14-3+
InChIKeyKBPGQCDFJWDPIN-LZWSPWQCSA-N
XLogP2.17
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.17
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)-1,2,4-triazol-4-yliminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol (CID 135458804) is 2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol is Oc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1.
What is the InChIKey of 2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
The InChIKey is KBPGQCDFJWDPIN-LZWSPWQCSA-N. The full InChI is InChI=1S/C9H6Cl2N4O/c10-7-1-6(9(16)8(11)2-7)3-14-15-4-12-13-5-15/h1-5,16H/b14-3+.
What are the key properties of 2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol?
2,4-dichloro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol has a molecular weight of 257.08 g/mol, XLogP of 2.17, 2 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)-1,2,4-triazol-4-yliminomethyl]phenol is sourced from PubChem (CID 135458804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).