4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole

C24H27N5S — CID 52547593

IUPAC4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
SMILESCn1ccnc1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H27N5S/c1-24(2,3)20-12-10-19(11-13-20)22-26-27-23(30-17-21-25-14-15-28(21)4)29(22)16-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3
InChIKeyBJSSZXXYFJQMPG-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.32
Rot. Bonds6

About 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole

4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 52547593) has the molecular formula C24H27N5S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID52547593
Molecular FormulaC24H27N5S
Molecular Weight417.58 g/mol
Exact Mass417.20
IUPAC Name4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
SMILESCn1ccnc1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H27N5S/c1-24(2,3)20-12-10-19(11-13-20)22-26-27-23(30-17-21-25-14-15-28(21)4)29(22)16-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3
InChIKeyBJSSZXXYFJQMPG-UHFFFAOYSA-N
XLogP5.32
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
CID 3965508
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
CID 2432765
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7169932
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472951
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984857
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2375230
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2578150
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 561163

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole (CID 52547593) is 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole is Cn1ccnc1CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is BJSSZXXYFJQMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5S/c1-24(2,3)20-12-10-19(11-13-20)22-26-27-23(30-17-21-25-14-15-28(21)4)29(22)16-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3.
What are the key properties of 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole?
4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 417.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 52547593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).