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

C21H22N4O3S — CID 25340389

IUPAC2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)c1
InChIInChI=1S/C21H22N4O3S/c1-15(26)19(11-16-7-4-3-5-8-16)23-20(27)13-29-21-24-22-14-25(21)17-9-6-10-18(12-17)28-2/h3-10,12,14,19H,11,13H2,1-2H3,(H,23,27)/t19-/m1/s1
InChIKeyXBHXGRYTCNLQPG-LJQANCHMSA-N
MW410.50 g/mol
LogP2.68
Rot. Bonds9

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

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 25340389) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID25340389
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCOc1cccc(-n2cnnc2SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)c1
InChIInChI=1S/C21H22N4O3S/c1-15(26)19(11-16-7-4-3-5-8-16)23-20(27)13-29-21-24-22-14-25(21)17-9-6-10-18(12-17)28-2/h3-10,12,14,19H,11,13H2,1-2H3,(H,23,27)/t19-/m1/s1
InChIKeyXBHXGRYTCNLQPG-LJQANCHMSA-N
XLogP2.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 17454404
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40579299
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40586087
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7902220
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41000856
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
N-(2,3-dimethylphenyl)-2-[[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 17437938
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7895294
N-[(1R)-1-naphthalen-1-ylethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9345345
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 7769152
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41112242

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide (CID 25340389) is 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is COc1cccc(-n2cnnc2SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)c1.
What is the InChIKey of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is XBHXGRYTCNLQPG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-15(26)19(11-16-7-4-3-5-8-16)23-20(27)13-29-21-24-22-14-25(21)17-9-6-10-18(12-17)28-2/h3-10,12,14,19H,11,13H2,1-2H3,(H,23,27)/t19-/m1/s1.
What are the key properties of 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide?
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 25340389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).