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

C21H24N4O4S — CID 175995878

IUPAC2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(N)=O)n2CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4S/c1-27-16-11-15(12-17(28-2)19(16)29-3)20-23-24-21(30-13-18(22)26)25(20)10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H2,22,26)
InChIKeySFDQUSQNMQRNFK-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.79
Rot. Bonds10

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

2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 175995878) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID175995878
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cc(-c2nnc(SCC(N)=O)n2CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4S/c1-27-16-11-15(12-17(28-2)19(16)29-3)20-23-24-21(30-13-18(22)26)25(20)10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H2,22,26)
InChIKeySFDQUSQNMQRNFK-UHFFFAOYSA-N
XLogP2.79
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703858
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7409931
3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631604
N-[(3-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508428
N-(4-methylphenyl)-3-[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]propanamide
CID 58257295
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
N-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170120
N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17078354
N-(3,4-dichlorophenyl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240222
2-[[4-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23913576
1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509573

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 175995878) is 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(-c2nnc(SCC(N)=O)n2CCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SFDQUSQNMQRNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-27-16-11-15(12-17(28-2)19(16)29-3)20-23-24-21(30-13-18(22)26)25(20)10-9-14-7-5-4-6-8-14/h4-8,11-12H,9-10,13H2,1-3H3,(H2,22,26).
What are the key properties of 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 175995878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).