5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol

C13H17N5O — CID 137309899

IUPAC5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/n2cncn2)c(O)c1
InChIInChI=1S/C13H17N5O/c1-3-17(4-2)12-6-5-11(13(19)7-12)8-15-18-10-14-9-16-18/h5-10,19H,3-4H2,1-2H3/b15-8+
InChIKeyPTPSTBUYUQVWRG-OVCLIPMQSA-N
MW259.31 g/mol
LogP1.71
Rot. Bonds5

About 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol

5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol (PubChem CID 137309899) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol
PubChem CID137309899
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/n2cncn2)c(O)c1
InChIInChI=1S/C13H17N5O/c1-3-17(4-2)12-6-5-11(13(19)7-12)8-15-18-10-14-9-16-18/h5-10,19H,3-4H2,1-2H3/b15-8+
InChIKeyPTPSTBUYUQVWRG-OVCLIPMQSA-N
XLogP1.71
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol (CID 137309899) is 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol is CCN(CC)c1ccc(/C=N/n2cncn2)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol?
The InChIKey is PTPSTBUYUQVWRG-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17N5O/c1-3-17(4-2)12-6-5-11(13(19)7-12)8-15-18-10-14-9-16-18/h5-10,19H,3-4H2,1-2H3/b15-8+.
What are the key properties of 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol?
5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol has a molecular weight of 259.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[(E)-1,2,4-triazol-1-yliminomethyl]phenol is sourced from PubChem (CID 137309899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).