3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C23H21N5O2S2 — CID 42644685

IUPAC3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C23H21N5O2S2/c1-27(2)19-12-8-17(9-13-19)16-24-28-22(25-26-23(28)31)18-10-14-21(15-11-18)32(29,30)20-6-4-3-5-7-20/h3-16H,1-2H3,(H,26,31)/b24-16+
InChIKeyCLZQLCNTHLVAOY-LFVJCYFKSA-N
MW463.59 g/mol
LogP4.39
Rot. Bonds6

About 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 42644685) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID42644685
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC Name3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(C)c1ccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C23H21N5O2S2/c1-27(2)19-12-8-17(9-13-19)16-24-28-22(25-26-23(28)31)18-10-14-21(15-11-18)32(29,30)20-6-4-3-5-7-20/h3-16H,1-2H3,(H,26,31)/b24-16+
InChIKeyCLZQLCNTHLVAOY-LFVJCYFKSA-N
XLogP4.39
TPSA83.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione 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 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 42644685) is 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CN(C)c1ccc(/C=N/n2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CLZQLCNTHLVAOY-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-27(2)19-12-8-17(9-13-19)16-24-28-22(25-26-23(28)31)18-10-14-21(15-11-18)32(29,30)20-6-4-3-5-7-20/h3-16H,1-2H3,(H,26,31)/b24-16+.
What are the key properties of 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 463.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)phenyl]-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42644685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).