2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C20H21N5O3S — CID 7681615

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H21N5O3S/c1-3-24-18(11-15-7-5-4-6-8-15)22-23-20(24)29-13-19(26)21-17-12-16(25(27)28)10-9-14(17)2/h4-10,12H,3,11,13H2,1-2H3,(H,21,26)
InChIKeyFHFFZCHZFXEFPZ-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.84
Rot. Bonds8

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 7681615) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID7681615
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H21N5O3S/c1-3-24-18(11-15-7-5-4-6-8-15)22-23-20(24)29-13-19(26)21-17-12-16(25(27)28)10-9-14(17)2/h4-10,12H,3,11,13H2,1-2H3,(H,21,26)
InChIKeyFHFFZCHZFXEFPZ-UHFFFAOYSA-N
XLogP3.84
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 2220101
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126066767
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 7181824
N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126166382
2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126364808
N-(3,4-dichlorophenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 126355349
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 16513843
2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2205368
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3504040
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126353108
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7681620

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 7681615) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is FHFFZCHZFXEFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-3-24-18(11-15-7-5-4-6-8-15)22-23-20(24)29-13-19(26)21-17-12-16(25(27)28)10-9-14(17)2/h4-10,12H,3,11,13H2,1-2H3,(H,21,26).
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 411.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 7681615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).