4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

C21H19N3OS2 — CID 11383828

IUPAC4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H19N3OS2/c1-25-18-11-9-17(10-12-18)15-27-21-23-22-20(19-8-5-13-26-19)24(21)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3
InChIKeyLSFBOORKWOPDKD-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.36
Rot. Bonds7

About 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 11383828) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID11383828
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H19N3OS2/c1-25-18-11-9-17(10-12-18)15-27-21-23-22-20(19-8-5-13-26-19)24(21)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3
InChIKeyLSFBOORKWOPDKD-UHFFFAOYSA-N
XLogP5.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
1,2,4-Triazolo(3,4-b)(1,3,4)thiadiazole, 3-((4-methoxyphenyl)methyl)-6-phenyl-
CID 2990078
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2486011
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
6-(4-Methoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662977
4-methyl-3-{3-[(4-methylbenzyl)oxy]-2-thienyl}-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482498
5-[2-[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 10029368
2-[4-(2-Methoxy-ethyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 647446
3-[3-(benzyloxy)-2-thienyl]-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1482499
4-methylphenyl 2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl ether
CID 1781525
3-[2-(4-Chlorophenoxy)ethylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
CID 2077586
3-{[2-(4-chloro-3-methylphenoxy)ethyl]thio}-4-methyl-5-(2-thienyl)-4H-1,2,4-triazole
CID 2201485

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 11383828) is 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is COc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is LSFBOORKWOPDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-25-18-11-9-17(10-12-18)15-27-21-23-22-20(19-8-5-13-26-19)24(21)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3.
What are the key properties of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 393.54 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 11383828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).