2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

C22H26N4O5S — CID 41487316

IUPAC2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C22H26N4O5S/c1-29-17-12-19(31-3)18(30-2)11-16(17)13-23-20(27)14-32-22-25-24-21(28)26(22)10-9-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyDNODOUBRLRGEJM-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.25
Rot. Bonds11

About 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide

2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 41487316) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID41487316
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C22H26N4O5S/c1-29-17-12-19(31-3)18(30-2)11-16(17)13-23-20(27)14-32-22-25-24-21(28)26(22)10-9-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyDNODOUBRLRGEJM-UHFFFAOYSA-N
XLogP2.25
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445854
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669
N-[(3,4-dimethoxyphenyl)methyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2089800
N-[(2-methoxyphenyl)methyl]-N-methyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7434422
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
N-(4-chlorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445869
N-(4-methylcyclohexyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40689185
N-benzyl-2-[3-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3482548
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524897
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11928003
methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 8580581
N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42988646

Frequently Asked Questions

What is the IUPAC name of 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide (CID 41487316) is 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(OC)c(OC)cc1CNC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is DNODOUBRLRGEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-29-17-12-19(31-3)18(30-2)11-16(17)13-23-20(27)14-32-22-25-24-21(28)26(22)10-9-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide?
2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 458.54 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 41487316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).