2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide

C25H32N4OS — CID 3542969

IUPAC2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1
InChIInChI=1S/C25H32N4OS/c1-18(2)15-26-22(30)17-31-24-28-27-23(29(24)16-19-9-7-6-8-10-19)20-11-13-21(14-12-20)25(3,4)5/h6-14,18H,15-17H2,1-5H3,(H,26,30)
InChIKeyDLCFACKIQIZPCX-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.16
Rot. Bonds8

About 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide

2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 3542969) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID3542969
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1
InChIInChI=1S/C25H32N4OS/c1-18(2)15-26-22(30)17-31-24-28-27-23(29(24)16-19-9-7-6-8-10-19)20-11-13-21(14-12-20)25(3,4)5/h6-14,18H,15-17H2,1-5H3,(H,26,30)
InChIKeyDLCFACKIQIZPCX-UHFFFAOYSA-N
XLogP5.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide with MolForge

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Related Compounds

N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
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-(2,6-dichlorophenyl)acetamide
CID 2375230
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2586100
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 42984857
2-[[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2113733
N-benzyl-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7988742
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7650208
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 35794658
2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 4243171
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
CID 2432765

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 3542969) is 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1.
What is the InChIKey of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is DLCFACKIQIZPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-18(2)15-26-22(30)17-31-24-28-27-23(29(24)16-19-9-7-6-8-10-19)20-11-13-21(14-12-20)25(3,4)5/h6-14,18H,15-17H2,1-5H3,(H,26,30).
What are the key properties of 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide?
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 436.63 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 3542969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).