4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole

C22H19N3S — CID 11360312

IUPAC4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H19N3S/c1-4-10-18(11-5-1)16-25-21(20-14-8-3-9-15-20)23-24-22(25)26-17-19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeySDSCQFXPQVYJLK-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.29
Rot. Bonds6

About 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole

4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole (PubChem CID 11360312) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
PubChem CID11360312
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H19N3S/c1-4-10-18(11-5-1)16-25-21(20-14-8-3-9-15-20)23-24-22(25)26-17-19-12-6-2-7-13-19/h1-15H,16-17H2
InChIKeySDSCQFXPQVYJLK-UHFFFAOYSA-N
XLogP5.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole (CID 11360312) is 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole is c1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole?
The InChIKey is SDSCQFXPQVYJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S/c1-4-10-18(11-5-1)16-25-21(20-14-8-3-9-15-20)23-24-22(25)26-17-19-12-6-2-7-13-19/h1-15H,16-17H2.
What are the key properties of 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole?
4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole has a molecular weight of 357.48 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 11360312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).