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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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16303954
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662651
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
(4-Allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 794133
6,6-dimethyl-3-phenyl-5H-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 946523
4-(4-Allyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 3705659
[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 789066
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
1-Benzyl-3,5-diphenyl-1,2,4-triazole
CID 856237

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).