3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole

C21H17N3S — CID 809897

IUPAC3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-25-21-23-22-20(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyRPCZTDBBHCHBNW-UHFFFAOYSA-N
MW343.46 g/mol
LogP5.23
Rot. Bonds5

About 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole

3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole (PubChem CID 809897) has the molecular formula C21H17N3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole
PubChem CID809897
Molecular FormulaC21H17N3S
Molecular Weight343.46 g/mol
Exact Mass343.11
IUPAC Name3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-25-21-23-22-20(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15H,16H2
InChIKeyRPCZTDBBHCHBNW-UHFFFAOYSA-N
XLogP5.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzylsulfanyl-4,5-diphenyl-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

Related Compounds

3-biphenyl-4-yl-4-(2-fluorophenyl)-5-isopropyl-4H-1,2,4-triazole
CID 22019234
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
3,4,5-Triphenyl-1,2,4-triazole
CID 626762
2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
2-N-phenyl-6-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 661324
3-Biphenyl-4-yl-5-methyl-4-phenyl-4H-1,2,4-triazole
CID 4391207
5-(hexylthio)-N-methyl-N-phenyl-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11327297
4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312
3-biphenyl-4-yl-4-(2-fluorophenyl)-5-methylsulfanyl-4H-1,2,4-triazole
CID 22019235
3-(4-Fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 137640451
3-(2-Fluorophenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573420

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole (CID 809897) is 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole is c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole?
The InChIKey is RPCZTDBBHCHBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-25-21-23-22-20(18-12-6-2-7-13-18)24(21)19-14-8-3-9-15-19/h1-15H,16H2.
What are the key properties of 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole?
3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole has a molecular weight of 343.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 809897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).