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

C9H7ClN4O — CID 684376

IUPAC4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESOc1ccc(Cl)cc1C=Nc1ncn[nH]1
InChIInChI=1S/C9H7ClN4O/c10-7-1-2-8(15)6(3-7)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)
InChIKeyABRUZNHPCKNTAT-UHFFFAOYSA-N
MW222.64 g/mol
LogP1.91
Rot. Bonds2

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

4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol (PubChem CID 684376) has the molecular formula C9H7ClN4O and a molecular weight of 222.64 g/mol. Its IUPAC name is 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol.

Molecular Properties

Compound Name4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol
PubChem CID684376
Molecular FormulaC9H7ClN4O
Molecular Weight222.64 g/mol
Exact Mass222.03
IUPAC Name4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol
SMILESOc1ccc(Cl)cc1C=Nc1ncn[nH]1
InChIInChI=1S/C9H7ClN4O/c10-7-1-2-8(15)6(3-7)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14)
InChIKeyABRUZNHPCKNTAT-UHFFFAOYSA-N
XLogP1.91
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 51.91
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 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The IUPAC name of 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol (CID 684376) is 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol.
What is the SMILES notation for 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The canonical SMILES for 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol is Oc1ccc(Cl)cc1C=Nc1ncn[nH]1.
What is the InChIKey of 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
The InChIKey is ABRUZNHPCKNTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O/c10-7-1-2-8(15)6(3-7)4-11-9-12-5-13-14-9/h1-5,15H,(H,12,13,14).
What are the key properties of 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol?
4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol has a molecular weight of 222.64 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1H-1,2,4-triazol-5-yliminomethyl)phenol is sourced from PubChem (CID 684376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).