2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C21H19N5OS2 — CID 652564

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1
InChIInChI=1S/C21H19N5OS2/c1-2-26-19(16-11-7-4-8-12-16)24-25-21(26)29-14-18(27)23-20-22-17(13-28-20)15-9-5-3-6-10-15/h3-13H,2,14H2,1H3,(H,22,23,27)
InChIKeyXRYPMVLEDGPSQH-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.82
Rot. Bonds7

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 652564) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID652564
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1
InChIInChI=1S/C21H19N5OS2/c1-2-26-19(16-11-7-4-8-12-16)24-25-21(26)29-14-18(27)23-20-22-17(13-28-20)15-9-5-3-6-10-15/h3-13H,2,14H2,1H3,(H,22,23,27)
InChIKeyXRYPMVLEDGPSQH-UHFFFAOYSA-N
XLogP4.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 645763
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 861927
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 3245845
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1155032
2-(4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 648381
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 648616
N-(4-Methyl-thiazol-2-yl)-2-(4-propyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650828
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-{[4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 653401
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 865398
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1250910
2-{[4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 1815686
Cyclopropanecarboxylic acid[5-(2-ethyl-2H-tetrazol-5-yl)-4-phenyl-thiazol-2-yl]-amide
CID 11595292

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 652564) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is XRYPMVLEDGPSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-2-26-19(16-11-7-4-8-12-16)24-25-21(26)29-14-18(27)23-20-22-17(13-28-20)15-9-5-3-6-10-15/h3-13H,2,14H2,1H3,(H,22,23,27).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 652564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).