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

C21H25N3S2 — CID 154630229

IUPAC1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole
SMILESCCc1ccc(-c2nnn(Cc3ccccc3)c2SSC(C)(C)C)cc1
InChIInChI=1S/C21H25N3S2/c1-5-16-11-13-18(14-12-16)19-20(25-26-21(2,3)4)24(23-22-19)15-17-9-7-6-8-10-17/h6-14H,5,15H2,1-4H3
InChIKeyKVFBVEDNLDANCV-UHFFFAOYSA-N
MW383.59 g/mol
LogP6.09
Rot. Bonds6

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

1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole (PubChem CID 154630229) has the molecular formula C21H25N3S2 and a molecular weight of 383.59 g/mol. Its IUPAC name is 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole.

Molecular Properties

Compound Name1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole
PubChem CID154630229
Molecular FormulaC21H25N3S2
Molecular Weight383.59 g/mol
Exact Mass383.15
IUPAC Name1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole
SMILESCCc1ccc(-c2nnn(Cc3ccccc3)c2SSC(C)(C)C)cc1
InChIInChI=1S/C21H25N3S2/c1-5-16-11-13-18(14-12-16)19-20(25-26-21(2,3)4)24(23-22-19)15-17-9-7-6-8-10-17/h6-14H,5,15H2,1-4H3
InChIKeyKVFBVEDNLDANCV-UHFFFAOYSA-N
XLogP6.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole?
The IUPAC name of 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole (CID 154630229) is 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole.
What is the SMILES notation for 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole?
The canonical SMILES for 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole is CCc1ccc(-c2nnn(Cc3ccccc3)c2SSC(C)(C)C)cc1.
What is the InChIKey of 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole?
The InChIKey is KVFBVEDNLDANCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S2/c1-5-16-11-13-18(14-12-16)19-20(25-26-21(2,3)4)24(23-22-19)15-17-9-7-6-8-10-17/h6-14H,5,15H2,1-4H3.
What are the key properties of 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole?
1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole has a molecular weight of 383.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(tert-butyldisulfanyl)-4-(4-ethylphenyl)triazole is sourced from PubChem (CID 154630229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).