ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C21H18N6O3S2 — CID 55336813

IUPACethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
InChIInChI=1S/C21H18N6O3S2/c1-2-30-16(28)13-31-21-25-24-20(32-21)23-19(29)17-22-18(14-9-5-3-6-10-14)27(26-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,23,24,29)
InChIKeyBIVCYBLEBBLXHK-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.69
Rot. Bonds8

About ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55336813) has the molecular formula C21H18N6O3S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID55336813
Molecular FormulaC21H18N6O3S2
Molecular Weight466.55 g/mol
Exact Mass466.09
IUPAC Nameethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
InChIInChI=1S/C21H18N6O3S2/c1-2-30-16(28)13-31-21-25-24-20(32-21)23-19(29)17-22-18(14-9-5-3-6-10-14)27(26-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,23,24,29)
InChIKeyBIVCYBLEBBLXHK-UHFFFAOYSA-N
XLogP3.69
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate 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

ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770446
ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 29176284
ethyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 112794499
ethyl 2-[[5-(2-phenylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993505
ethyl 2-[[5-[3-(2-phenylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55623388
ethyl 2-[[5-[[6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 43032448
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
ethyl 2-[[5-[[2-(2-methylindol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 36583044
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]butanoate
CID 37258916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 55336813) is ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1.
What is the InChIKey of ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is BIVCYBLEBBLXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S2/c1-2-30-16(28)13-31-21-25-24-20(32-21)23-19(29)17-22-18(14-9-5-3-6-10-14)27(26-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,23,24,29).
What are the key properties of ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 466.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55336813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).