2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide

C26H26N4O2S — CID 37357936

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
SMILESCCOCc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H26N4O2S/c1-2-32-18-21-15-13-20(14-16-21)17-27-24(31)19-33-26-29-28-25(22-9-5-3-6-10-22)30(26)23-11-7-4-8-12-23/h3-16H,2,17-19H2,1H3,(H,27,31)
InChIKeyODHXSLBCRFUWKP-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.88
Rot. Bonds10

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide (PubChem CID 37357936) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
PubChem CID37357936
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
SMILESCCOCc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H26N4O2S/c1-2-32-18-21-15-13-20(14-16-21)17-27-24(31)19-33-26-29-28-25(22-9-5-3-6-10-22)30(26)23-11-7-4-8-12-23/h3-16H,2,17-19H2,1H3,(H,27,31)
InChIKeyODHXSLBCRFUWKP-UHFFFAOYSA-N
XLogP4.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26443304
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 2201683
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 42741666
N-benzyl-2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164638
2-[[5-(3-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 1291362
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
N-(3-butoxypropyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30285041
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentylacetamide
CID 17483969
N-benzyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137155971
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28921955
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8869807

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide (CID 37357936) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide is CCOCc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide?
The InChIKey is ODHXSLBCRFUWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-2-32-18-21-15-13-20(14-16-21)17-27-24(31)19-33-26-29-28-25(22-9-5-3-6-10-22)30(26)23-11-7-4-8-12-23/h3-16H,2,17-19H2,1H3,(H,27,31).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 37357936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).