4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole

C20H17N3S2 — CID 11405834

IUPAC4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H17N3S2/c1-3-8-16(9-4-1)14-23-19(18-12-7-13-24-18)21-22-20(23)25-15-17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyULCIPVKFIOCNDJ-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.35
Rot. Bonds6

About 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole

4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 11405834) has the molecular formula C20H17N3S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID11405834
Molecular FormulaC20H17N3S2
Molecular Weight363.51 g/mol
Exact Mass363.09
IUPAC Name4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
SMILESc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C20H17N3S2/c1-3-8-16(9-4-1)14-23-19(18-12-7-13-24-18)21-22-20(23)25-15-17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyULCIPVKFIOCNDJ-UHFFFAOYSA-N
XLogP5.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole (CID 11405834) is 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole is c1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is ULCIPVKFIOCNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S2/c1-3-8-16(9-4-1)14-23-19(18-12-7-13-24-18)21-22-20(23)25-15-17-10-5-2-6-11-17/h1-13H,14-15H2.
What are the key properties of 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole?
4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 363.51 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 11405834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).