N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H27FN4O2S — CID 16508423

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3ccc(F)cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H27FN4O2S/c1-34-24-13-9-22(10-14-24)26-30-31-27(32(26)18-16-20-5-3-2-4-6-20)35-19-25(33)29-17-15-21-7-11-23(28)12-8-21/h2-14H,15-19H2,1H3,(H,29,33)
InChIKeyUECIHMCIPUVZJI-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.79
Rot. Bonds11

About N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16508423) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16508423
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCc3ccc(F)cc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H27FN4O2S/c1-34-24-13-9-22(10-14-24)26-30-31-27(32(26)18-16-20-5-3-2-4-6-20)35-19-25(33)29-17-15-21-7-11-23(28)12-8-21/h2-14H,15-19H2,1H3,(H,29,33)
InChIKeyUECIHMCIPUVZJI-UHFFFAOYSA-N
XLogP4.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508428
N-[(4-fluorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419539
N'-[2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 25478256
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 35774100
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29156008
2-[[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19643184
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2401344
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 35774174
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782542

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16508423) is N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCCc3ccc(F)cc3)n2CCc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UECIHMCIPUVZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-34-24-13-9-22(10-14-24)26-30-31-27(32(26)18-16-20-5-3-2-4-6-20)35-19-25(33)29-17-15-21-7-11-23(28)12-8-21/h2-14H,15-19H2,1H3,(H,29,33).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.60 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16508423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).