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

C21H25N3OS — CID 149467336

IUPAC4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(CC(C)C)n2Cc2ccccc2)c1
InChIInChI=1S/C21H25N3OS/c1-16(2)12-20-22-23-21(24(20)14-17-8-5-4-6-9-17)26-15-18-10-7-11-19(13-18)25-3/h4-11,13,16H,12,14-15H2,1-3H3
InChIKeyZARFUOTZSLXWDL-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.83
Rot. Bonds8

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

4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole (PubChem CID 149467336) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole
PubChem CID149467336
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1cccc(CSc2nnc(CC(C)C)n2Cc2ccccc2)c1
InChIInChI=1S/C21H25N3OS/c1-16(2)12-20-22-23-21(24(20)14-17-8-5-4-6-9-17)26-15-18-10-7-11-19(13-18)25-3/h4-11,13,16H,12,14-15H2,1-3H3
InChIKeyZARFUOTZSLXWDL-UHFFFAOYSA-N
XLogP4.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole (CID 149467336) is 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole is COc1cccc(CSc2nnc(CC(C)C)n2Cc2ccccc2)c1.
What is the InChIKey of 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is ZARFUOTZSLXWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-16(2)12-20-22-23-21(24(20)14-17-8-5-4-6-9-17)26-15-18-10-7-11-19(13-18)25-3/h4-11,13,16H,12,14-15H2,1-3H3.
What are the key properties of 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole?
4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 367.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 149467336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).