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

C30H34N4O2S — CID 2042441

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H34N4O2S/c1-6-21-8-14-24(15-9-21)31-27(35)20-37-29-33-32-28(22-10-12-23(13-11-22)30(3,4)5)34(29)25-16-18-26(19-17-25)36-7-2/h8-19H,6-7,20H2,1-5H3,(H,31,35)
InChIKeyLATHYCYEJHWNBS-UHFFFAOYSA-N
MW514.70 g/mol
LogP6.92
Rot. Bonds9

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

2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 2042441) has the molecular formula C30H34N4O2S and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID2042441
Molecular FormulaC30H34N4O2S
Molecular Weight514.70 g/mol
Exact Mass514.24
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H34N4O2S/c1-6-21-8-14-24(15-9-21)31-27(35)20-37-29-33-32-28(22-10-12-23(13-11-22)30(3,4)5)34(29)25-16-18-26(19-17-25)36-7-2/h8-19H,6-7,20H2,1-5H3,(H,31,35)
InChIKeyLATHYCYEJHWNBS-UHFFFAOYSA-N
XLogP6.92
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3426155
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 3710968
2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2043897
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2042341
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3764212
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2040973
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4241490
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 126106408
2-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126110598
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylamino)phenyl]acetamide
CID 4253738
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 2042441) is 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is LATHYCYEJHWNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S/c1-6-21-8-14-24(15-9-21)31-27(35)20-37-29-33-32-28(22-10-12-23(13-11-22)30(3,4)5)34(29)25-16-18-26(19-17-25)36-7-2/h8-19H,6-7,20H2,1-5H3,(H,31,35).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 514.70 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 2042441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).