2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

C21H24N4O2S — CID 17454404

IUPAC2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)NC(C)CCc2ccccc2)c1
InChIInChI=1S/C21H24N4O2S/c1-16(11-12-17-7-4-3-5-8-17)23-20(26)14-28-21-24-22-15-25(21)18-9-6-10-19(13-18)27-2/h3-10,13,15-16H,11-12,14H2,1-2H3,(H,23,26)
InChIKeyOZUPMCCRWRQDRP-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.51
Rot. Bonds9

About 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 17454404) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID17454404
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)NC(C)CCc2ccccc2)c1
InChIInChI=1S/C21H24N4O2S/c1-16(11-12-17-7-4-3-5-8-17)23-20(26)14-28-21-24-22-15-25(21)18-9-6-10-19(13-18)27-2/h3-10,13,15-16H,11-12,14H2,1-2H3,(H,23,26)
InChIKeyOZUPMCCRWRQDRP-UHFFFAOYSA-N
XLogP3.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 25340389
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40579299
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7902220
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 16539106
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42902692
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
N-(2,3-dimethylphenyl)-2-[[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 17437938
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616977
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17425915
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7426941
N-[(1R)-1-naphthalen-1-ylethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345345

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (CID 17454404) is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is COc1cccc(-n2cnnc2SCC(=O)NC(C)CCc2ccccc2)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is OZUPMCCRWRQDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-16(11-12-17-7-4-3-5-8-17)23-20(26)14-28-21-24-22-15-25(21)18-9-6-10-19(13-18)27-2/h3-10,13,15-16H,11-12,14H2,1-2H3,(H,23,26).
What are the key properties of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 17454404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).