2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol

C19H19N5OS — CID 135745893

IUPAC2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/Nc2nc(SCc3ccccc3)n[nH]2)c1O
InChIInChI=1S/C19H19N5OS/c1-2-7-15-10-6-11-16(17(15)25)12-20-22-18-21-19(24-23-18)26-13-14-8-4-3-5-9-14/h2-6,8-12,25H,1,7,13H2,(H2,21,22,23,24)/b20-12+
InChIKeyFRENLRZYSXOVEC-UDWIEESQSA-N
MW365.46 g/mol
LogP3.98
Rot. Bonds8

About 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol

2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol (PubChem CID 135745893) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
PubChem CID135745893
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/Nc2nc(SCc3ccccc3)n[nH]2)c1O
InChIInChI=1S/C19H19N5OS/c1-2-7-15-10-6-11-16(17(15)25)12-20-22-18-21-19(24-23-18)26-13-14-8-4-3-5-9-14/h2-6,8-12,25H,1,7,13H2,(H2,21,22,23,24)/b20-12+
InChIKeyFRENLRZYSXOVEC-UDWIEESQSA-N
XLogP3.98
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol 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 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol (CID 135745893) is 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol is C=CCc1cccc(/C=N/Nc2nc(SCc3ccccc3)n[nH]2)c1O.
What is the InChIKey of 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol?
The InChIKey is FRENLRZYSXOVEC-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-2-7-15-10-6-11-16(17(15)25)12-20-22-18-21-19(24-23-18)26-13-14-8-4-3-5-9-14/h2-6,8-12,25H,1,7,13H2,(H2,21,22,23,24)/b20-12+.
What are the key properties of 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol?
2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol has a molecular weight of 365.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol is sourced from PubChem (CID 135745893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).