3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole

C21H15Cl2N3S — CID 56695910

IUPAC3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole
SMILESClc1ccc(-c2nc(SC(c3ccccc3)c3ccccc3)n[nH]2)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3S/c22-16-11-12-17(18(23)13-16)20-24-21(26-25-20)27-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,24,25,26)
InChIKeyGXDCMMCWYKXZRM-UHFFFAOYSA-N
MW412.35 g/mol
LogP6.66
Rot. Bonds5

About 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole

3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole (PubChem CID 56695910) has the molecular formula C21H15Cl2N3S and a molecular weight of 412.35 g/mol. Its IUPAC name is 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole
PubChem CID56695910
Molecular FormulaC21H15Cl2N3S
Molecular Weight412.35 g/mol
Exact Mass411.04
IUPAC Name3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole
SMILESClc1ccc(-c2nc(SC(c3ccccc3)c3ccccc3)n[nH]2)c(Cl)c1
InChIInChI=1S/C21H15Cl2N3S/c22-16-11-12-17(18(23)13-16)20-24-21(26-25-20)27-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,24,25,26)
InChIKeyGXDCMMCWYKXZRM-UHFFFAOYSA-N
XLogP6.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole 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-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole (CID 56695910) is 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole is Clc1ccc(-c2nc(SC(c3ccccc3)c3ccccc3)n[nH]2)c(Cl)c1.
What is the InChIKey of 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole?
The InChIKey is GXDCMMCWYKXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3S/c22-16-11-12-17(18(23)13-16)20-24-21(26-25-20)27-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H,24,25,26).
What are the key properties of 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole?
3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole has a molecular weight of 412.35 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfanyl-5-(2,4-dichlorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 56695910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).