3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol

C11H12N4O — CID 760470

IUPAC3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCc1nnc(C)n1N=Cc1cccc(O)c1
InChIInChI=1S/C11H12N4O/c1-8-13-14-9(2)15(8)12-7-10-4-3-5-11(16)6-10/h3-7,16H,1-2H3
InChIKeyIZHPNYOASSSBIR-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.48
Rot. Bonds2

About 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol

3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol (PubChem CID 760470) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
PubChem CID760470
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
SMILESCc1nnc(C)n1N=Cc1cccc(O)c1
InChIInChI=1S/C11H12N4O/c1-8-13-14-9(2)15(8)12-7-10-4-3-5-11(16)6-10/h3-7,16H,1-2H3
InChIKeyIZHPNYOASSSBIR-UHFFFAOYSA-N
XLogP1.48
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The IUPAC name of 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol (CID 760470) is 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol is Cc1nnc(C)n1N=Cc1cccc(O)c1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
The InChIKey is IZHPNYOASSSBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-8-13-14-9(2)15(8)12-7-10-4-3-5-11(16)6-10/h3-7,16H,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol?
3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol has a molecular weight of 216.24 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 760470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).