methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate

C21H22N4O3S — CID 24554424

IUPACmethyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)Cn1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)20-23-24-21(29)25(20)13-18(26)22-17(12-19(27)28-2)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,24,29)
InChIKeyXBCORTALJAAMAF-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.34
Rot. Bonds7

About methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate

methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 24554424) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID24554424
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)Cn1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccccc1
InChIInChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)20-23-24-21(29)25(20)13-18(26)22-17(12-19(27)28-2)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,24,29)
InChIKeyXBCORTALJAAMAF-UHFFFAOYSA-N
XLogP3.34
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzhydryl-2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18104753
methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate
CID 55455257
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017117
propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55455321
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 46654295
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-phenylmethoxyacetamide
CID 51315810
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51949765
benzyl 2-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetate
CID 27711358
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
N-[[2-(methoxymethyl)phenyl]methyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 32604407
N-(2-methylphenyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27167200
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46522490

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate (CID 24554424) is methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)Cn1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccccc1.
What is the InChIKey of methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is XBCORTALJAAMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)20-23-24-21(29)25(20)13-18(26)22-17(12-19(27)28-2)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,24,29).
What are the key properties of methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate?
methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 410.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24554424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).