4-tritylsulfanyl-2H-triazole

C21H17N3S — CID 54257050

IUPAC4-tritylsulfanyl-2H-triazole
SMILESc1ccc(C(Sc2cn[nH]n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17N3S/c1-4-10-17(11-5-1)21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)25-20-16-22-24-23-20/h1-16H,(H,22,23,24)
InChIKeyRAURPMMAJAVLGZ-UHFFFAOYSA-N
MW343.46 g/mol
LogP4.89
Rot. Bonds5

About 4-tritylsulfanyl-2H-triazole

4-tritylsulfanyl-2H-triazole (PubChem CID 54257050) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 4-tritylsulfanyl-2H-triazole.

Molecular Properties

Compound Name4-tritylsulfanyl-2H-triazole
PubChem CID54257050
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC Name4-tritylsulfanyl-2H-triazole
SMILESc1ccc(C(Sc2cn[nH]n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17N3S/c1-4-10-17(11-5-1)21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)25-20-16-22-24-23-20/h1-16H,(H,22,23,24)
InChIKeyRAURPMMAJAVLGZ-UHFFFAOYSA-N
XLogP4.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-tritylsulfanyl-2H-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 4-tritylsulfanyl-2H-triazole?
The IUPAC name of 4-tritylsulfanyl-2H-triazole (CID 54257050) is 4-tritylsulfanyl-2H-triazole.
What is the SMILES notation for 4-tritylsulfanyl-2H-triazole?
The canonical SMILES for 4-tritylsulfanyl-2H-triazole is c1ccc(C(Sc2cn[nH]n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-tritylsulfanyl-2H-triazole?
The InChIKey is RAURPMMAJAVLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c1-4-10-17(11-5-1)21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)25-20-16-22-24-23-20/h1-16H,(H,22,23,24).
What are the key properties of 4-tritylsulfanyl-2H-triazole?
4-tritylsulfanyl-2H-triazole has a molecular weight of 343.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tritylsulfanyl-2H-triazole is sourced from PubChem (CID 54257050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).