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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Related Compounds

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
(2R,3S)-5-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121315401
CID 121315634
CID 121315634
3-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662988
1H-Tetrazole, 1-benzyl-5-(2-thienyl)-
CID 561448
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
CID 18288125
3-Benzylsulfanyl-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 936961
4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
4-Benzyl-3-benzylsulfanyl-5-phenyl-1,2,4-triazole
CID 11360312
US10239870, Example 256
CID 132153571
US10239870, Example 257
CID 132153572
6-(4-ethylphenyl)-3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2999101

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).