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

C26H34N4OS — CID 3279121

IUPACN-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H34N4OS/c1-8-30-23(18-13-15-19(16-14-18)25(2,3)4)28-29-24(30)32-17-22(31)27-21-12-10-9-11-20(21)26(5,6)7/h9-16H,8,17H2,1-7H3,(H,27,31)
InChIKeyPQJKPTDMYVSMBO-UHFFFAOYSA-N
MW450.65 g/mol
LogP6.29
Rot. Bonds6

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

N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3279121) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3279121
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC NameN-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H34N4OS/c1-8-30-23(18-13-15-19(16-14-18)25(2,3)4)28-29-24(30)32-17-22(31)27-21-12-10-9-11-20(21)26(5,6)7/h9-16H,8,17H2,1-7H3,(H,27,31)
InChIKeyPQJKPTDMYVSMBO-UHFFFAOYSA-N
XLogP6.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3773816
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637118
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3895869
4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 7625638
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21371410
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 51140495
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17303087
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 29324963
2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 92645314
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3993718
N-(2,3-dimethylphenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143125

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3279121) is N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PQJKPTDMYVSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-8-30-23(18-13-15-19(16-14-18)25(2,3)4)28-29-24(30)32-17-22(31)27-21-12-10-9-11-20(21)26(5,6)7/h9-16H,8,17H2,1-7H3,(H,27,31).
What are the key properties of N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.65 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3279121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).