2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide

C20H21N5O3S — CID 1295953

IUPAC2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C
InChIInChI=1S/C20H21N5O3S/c1-25-17(12-18(26)21-14-8-4-3-5-9-14)23-24-20(25)29-13-19(27)22-15-10-6-7-11-16(15)28-2/h3-11H,12-13H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyFALMDGAICPMGQA-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.74
Rot. Bonds8

About 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide

2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 1295953) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
PubChem CID1295953
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C
InChIInChI=1S/C20H21N5O3S/c1-25-17(12-18(26)21-14-8-4-3-5-9-14)23-24-20(25)29-13-19(27)22-15-10-6-7-11-16(15)28-2/h3-11H,12-13H2,1-2H3,(H,21,26)(H,22,27)
InChIKeyFALMDGAICPMGQA-UHFFFAOYSA-N
XLogP2.74
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide with MolForge

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Related Compounds

2-((4-Ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxyphenyl)acetamide
CID 662834
N-(5-(Acetylamino)-2-methoxyphenyl)-2-((4-ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 1264902
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662828
N-(2-methoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5307258
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1083045
N-(2-methoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573256
2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 659667
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649453
2-(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,5-dimethoxy-phenyl)-acetamide
CID 649658
N-(4-Methoxy-phenyl)-2-(4-methyl-5-o-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650012
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide (CID 1295953) is 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide is COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C.
What is the InChIKey of 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
The InChIKey is FALMDGAICPMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-25-17(12-18(26)21-14-8-4-3-5-9-14)23-24-20(25)29-13-19(27)22-15-10-6-7-11-16(15)28-2/h3-11H,12-13H2,1-2H3,(H,21,26)(H,22,27).
What are the key properties of 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide?
2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 411.49 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 1295953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).