3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole

C32H31N3S — CID 2432765

IUPAC3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C32H31N3S/c1-32(2,3)28-21-19-27(20-22-28)30-33-34-31(35(30)23-24-13-7-4-8-14-24)36-29(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-22,29H,23H2,1-3H3
InChIKeyRHVYXLPJEGMFBF-UHFFFAOYSA-N
MW489.69 g/mol
LogP8.17
Rot. Bonds7

About 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole

3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole (PubChem CID 2432765) has the molecular formula C32H31N3S and a molecular weight of 489.69 g/mol. Its IUPAC name is 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
PubChem CID2432765
Molecular FormulaC32H31N3S
Molecular Weight489.69 g/mol
Exact Mass489.22
IUPAC Name3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C32H31N3S/c1-32(2,3)28-21-19-27(20-22-28)30-33-34-31(35(30)23-24-13-7-4-8-14-24)36-29(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-22,29H,23H2,1-3H3
InChIKeyRHVYXLPJEGMFBF-UHFFFAOYSA-N
XLogP8.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-benzhydrylsulfanyl-4-benzyl-1,2,4-triazol-3-yl)pyridine
CID 35794664
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7169932
4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
CID 3965508
(2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 41071901
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
CID 52547593
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969
4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2375230
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
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

Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole?
The IUPAC name of 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole (CID 2432765) is 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole is CC(C)(C)c1ccc(-c2nnc(SC(c3ccccc3)c3ccccc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole?
The InChIKey is RHVYXLPJEGMFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3S/c1-32(2,3)28-21-19-27(20-22-28)30-33-34-31(35(30)23-24-13-7-4-8-14-24)36-29(25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-22,29H,23H2,1-3H3.
What are the key properties of 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole?
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole has a molecular weight of 489.69 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole is sourced from PubChem (CID 2432765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).