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

C28H30N4OS — CID 2423482

IUPAC2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCCCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N4OS/c1-4-5-9-22-13-17-24(18-14-22)32-27(23-15-11-20(2)12-16-23)30-31-28(32)34-19-26(33)29-25-10-7-6-8-21(25)3/h6-8,10-18H,4-5,9,19H2,1-3H3,(H,29,33)
InChIKeyRANYPIREXDNCPQ-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.62
Rot. Bonds9

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

2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 2423482) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID2423482
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC Name2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCCCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C28H30N4OS/c1-4-5-9-22-13-17-24(18-14-22)32-27(23-15-11-20(2)12-16-23)30-31-28(32)34-19-26(33)29-25-10-7-6-8-21(25)3/h6-8,10-18H,4-5,9,19H2,1-3H3,(H,29,33)
InChIKeyRANYPIREXDNCPQ-UHFFFAOYSA-N
XLogP6.62
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-butylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047105
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395894
N-(2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995094
N-(2-ethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1387665
2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126096797
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126105462
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1386766
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16541072
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1157007
N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009100

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 2423482) is 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCCCc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is RANYPIREXDNCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-4-5-9-22-13-17-24(18-14-22)32-27(23-15-11-20(2)12-16-23)30-31-28(32)34-19-26(33)29-25-10-7-6-8-21(25)3/h6-8,10-18H,4-5,9,19H2,1-3H3,(H,29,33).
What are the key properties of 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 470.64 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 2423482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).