N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide

C21H25N5O3S2 — CID 3241295

IUPACN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H25N5O3S2/c1-3-25(4-2)31(28,29)18-12-10-17(11-13-18)20(27)22-14-19-23-24-21(30)26(19)15-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,22,27)(H,24,30)
InChIKeyMIWLJTBKXIAJJE-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.95
Rot. Bonds9

About N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide

N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide (PubChem CID 3241295) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide
PubChem CID3241295
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H25N5O3S2/c1-3-25(4-2)31(28,29)18-12-10-17(11-13-18)20(27)22-14-19-23-24-21(30)26(19)15-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,22,27)(H,24,30)
InChIKeyMIWLJTBKXIAJJE-UHFFFAOYSA-N
XLogP2.95
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide 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 N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide (CID 3241295) is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2Cc2ccccc2)cc1.
What is the InChIKey of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide?
The InChIKey is MIWLJTBKXIAJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-3-25(4-2)31(28,29)18-12-10-17(11-13-18)20(27)22-14-19-23-24-21(30)26(19)15-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,22,27)(H,24,30).
What are the key properties of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide?
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide has a molecular weight of 459.60 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 3241295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).