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

C21H25N3OS — CID 134812603

IUPAC4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(CC(C)C)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3
InChIKeyWYMPXNJKMFASMX-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.83
Rot. Bonds8

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

4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole (PubChem CID 134812603) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole
PubChem CID134812603
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(CC(C)C)n2Cc2ccccc2)cc1
InChIInChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3
InChIKeyWYMPXNJKMFASMX-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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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663143
3-(2-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 17757163
6-(4-methoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 935803
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662996
6-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662468
5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 1327826
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
triazolothiadiazine, 8A
CID 17757114
3-(3-methoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4363048
3-(4-Methoxyphenyl)-4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazole
CID 3228108

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole (CID 134812603) is 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole is COc1ccc(CSc2nnc(CC(C)C)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is WYMPXNJKMFASMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3.
What are the key properties of 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole?
4-benzyl-3-[(4-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-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 134812603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).