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

C21H19N3OS2 — CID 2412272

IUPAC4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1
InChIInChI=1S/C21H19N3OS2/c1-25-18-10-5-9-17(13-18)15-27-21-23-22-20(19-11-6-12-26-19)24(21)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKeyIWDIBJJWBKTNQF-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.36
Rot. Bonds7

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

4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 2412272) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID2412272
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1
InChIInChI=1S/C21H19N3OS2/c1-25-18-10-5-9-17(13-18)15-27-21-23-22-20(19-11-6-12-26-19)24(21)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKeyIWDIBJJWBKTNQF-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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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 2412272) is 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is COc1cccc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is IWDIBJJWBKTNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-25-18-10-5-9-17(13-18)15-27-21-23-22-20(19-11-6-12-26-19)24(21)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3.
What are the key properties of 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-benzyl-3-[(3-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-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 2412272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).