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

C22H25N5O2S — CID 126160181

IUPACN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-16-9-11-18(12-10-16)24-21(29)15-30-22-26-25-19(27(22)2)14-23-20(28)13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyIXQYLZHWSNCTES-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.97
Rot. Bonds9

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

N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 126160181) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
PubChem CID126160181
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESCCc1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)cc1
InChIInChI=1S/C22H25N5O2S/c1-3-16-9-11-18(12-10-16)24-21(29)15-30-22-26-25-19(27(22)2)14-23-20(28)13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyIXQYLZHWSNCTES-UHFFFAOYSA-N
XLogP2.97
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2192249
N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177179
N-[[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126164458
N-[[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126169458
3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3917837
2-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 4032608
(2R)-N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161575
2-(4-methoxyphenyl)-N-[[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126182110
ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363412
N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126168835
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126163095
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 126160181) is N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is CCc1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)cc1.
What is the InChIKey of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The InChIKey is IXQYLZHWSNCTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-3-16-9-11-18(12-10-16)24-21(29)15-30-22-26-25-19(27(22)2)14-23-20(28)13-17-7-5-4-6-8-17/h4-12H,3,13-15H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 423.54 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 126160181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).