1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole

C20H23N3OS2 — CID 154630231

IUPAC1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2nnn(Cc3ccccc3)c2SSC(C)(C)C)cc1
InChIInChI=1S/C20H23N3OS2/c1-20(2,3)26-25-19-18(16-10-12-17(24-4)13-11-16)21-22-23(19)14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKeyOWFFJMNQCBCITG-UHFFFAOYSA-N
MW385.56 g/mol
LogP5.54
Rot. Bonds6

About 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole

1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole (PubChem CID 154630231) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
PubChem CID154630231
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2nnn(Cc3ccccc3)c2SSC(C)(C)C)cc1
InChIInChI=1S/C20H23N3OS2/c1-20(2,3)26-25-19-18(16-10-12-17(24-4)13-11-16)21-22-23(19)14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKeyOWFFJMNQCBCITG-UHFFFAOYSA-N
XLogP5.54
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole
CID 154630229
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
CID 172820284
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324
[1-[(4-methoxyphenyl)methyl]-5-phenyltriazol-4-yl] thiocyanate
CID 172809587
5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
CID 166068450
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-benzyl-5-chloro-4-(4-methylphenyl)triazole
CID 72701212
1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
CID 102087796
4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155528854
1-benzyl-5-iodo-4-[(4-methoxyphenoxy)methyl]triazole
CID 102167893

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole (CID 154630231) is 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole is COc1ccc(-c2nnn(Cc3ccccc3)c2SSC(C)(C)C)cc1.
What is the InChIKey of 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole?
The InChIKey is OWFFJMNQCBCITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c1-20(2,3)26-25-19-18(16-10-12-17(24-4)13-11-16)21-22-23(19)14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3.
What are the key properties of 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole?
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole has a molecular weight of 385.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 154630231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).