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

C26H26FN3S — CID 3965508

IUPAC4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H26FN3S/c1-26(2,3)22-13-9-20(10-14-22)18-31-25-29-28-24(21-11-15-23(27)16-12-21)30(25)17-19-7-5-4-6-8-19/h4-16H,17-18H2,1-3H3
InChIKeyBKHWGVXCSRHZOI-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.72
Rot. Bonds6

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

4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole (PubChem CID 3965508) has the molecular formula C26H26FN3S and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
PubChem CID3965508
Molecular FormulaC26H26FN3S
Molecular Weight431.58 g/mol
Exact Mass431.18
IUPAC Name4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1
InChIInChI=1S/C26H26FN3S/c1-26(2,3)22-13-9-20(10-14-22)18-31-25-29-28-24(21-11-15-23(27)16-12-21)30(25)17-19-7-5-4-6-8-19/h4-16H,17-18H2,1-3H3
InChIKeyBKHWGVXCSRHZOI-UHFFFAOYSA-N
XLogP6.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
CID 52547593
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
CID 2432765
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7169932
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
3-(4-fluorophenyl)-4-prop-2-enyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7112908
propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7988763
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole (CID 3965508) is 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole is CC(C)(C)c1ccc(CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole?
The InChIKey is BKHWGVXCSRHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3S/c1-26(2,3)22-13-9-20(10-14-22)18-31-25-29-28-24(21-11-15-23(27)16-12-21)30(25)17-19-7-5-4-6-8-19/h4-16H,17-18H2,1-3H3.
What are the key properties of 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole?
4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole has a molecular weight of 431.58 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 3965508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).