2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol

C9H6Cl2N4O — CID 919414

IUPAC2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESOc1c(Cl)cc(Cl)cc1C=Nc1ncn[nH]1
InChIInChI=1S/C9H6Cl2N4O/c10-6-1-5(8(16)7(11)2-6)3-12-9-13-4-14-15-9/h1-4,16H,(H,13,14,15)
InChIKeyTYOUAJGUAOUJES-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.57
Rot. Bonds2

About 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol

2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol (PubChem CID 919414) has the molecular formula C9H6Cl2N4O and a molecular weight of 257.08 g/mol. Its IUPAC name is 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol.

Molecular Properties

Compound Name2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
PubChem CID919414
Molecular FormulaC9H6Cl2N4O
Molecular Weight257.08 g/mol
Exact Mass255.99
IUPAC Name2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESOc1c(Cl)cc(Cl)cc1C=Nc1ncn[nH]1
InChIInChI=1S/C9H6Cl2N4O/c10-6-1-5(8(16)7(11)2-6)3-12-9-13-4-14-15-9/h1-4,16H,(H,13,14,15)
InChIKeyTYOUAJGUAOUJES-UHFFFAOYSA-N
XLogP2.57
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The IUPAC name of 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol (CID 919414) is 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol.
What is the SMILES notation for 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The canonical SMILES for 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol is Oc1c(Cl)cc(Cl)cc1C=Nc1ncn[nH]1.
What is the InChIKey of 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The InChIKey is TYOUAJGUAOUJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O/c10-6-1-5(8(16)7(11)2-6)3-12-9-13-4-14-15-9/h1-4,16H,(H,13,14,15).
What are the key properties of 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol has a molecular weight of 257.08 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(1H-1,2,4-triazol-5-yliminomethyl)phenol is sourced from PubChem (CID 919414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).