N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

C27H27N7O2S — CID 126371340

IUPACN-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H27N7O2S/c1-3-34-24(17-28-26(36)23-12-8-7-9-19(23)2)32-33-27(34)37-18-25(35)29-20-13-15-22(16-14-20)31-30-21-10-5-4-6-11-21/h4-16H,3,17-18H2,1-2H3,(H,28,36)(H,29,35)/b31-30+
InChIKeyUIWMADQABPEIMV-NVQSTNCTSA-N
MW513.63 g/mol
LogP5.68
Rot. Bonds10

About N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126371340) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
PubChem CID126371340
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC NameN-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C27H27N7O2S/c1-3-34-24(17-28-26(36)23-12-8-7-9-19(23)2)32-33-27(34)37-18-25(35)29-20-13-15-22(16-14-20)31-30-21-10-5-4-6-11-21/h4-16H,3,17-18H2,1-2H3,(H,28,36)(H,29,35)/b31-30+
InChIKeyUIWMADQABPEIMV-NVQSTNCTSA-N
XLogP5.68
TPSA113.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126357819
N-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 5024552
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126068251
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5223028
2-bromo-N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4223615
N-[[4-ethyl-5-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126063094
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126354000
N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126073381
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126066767
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166343

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126371340) is N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The InChIKey is UIWMADQABPEIMV-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-3-34-24(17-28-26(36)23-12-8-7-9-19(23)2)32-33-27(34)37-18-25(35)29-20-13-15-22(16-14-20)31-30-21-10-5-4-6-11-21/h4-16H,3,17-18H2,1-2H3,(H,28,36)(H,29,35)/b31-30+.
What are the key properties of N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 513.63 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126371340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).