ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C23H23N7O3S — CID 4974090

IUPACethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(C)cc4)n[nH]3)n2N)cc1
InChIInChI=1S/C23H23N7O3S/c1-3-33-22(32)16-8-10-17(11-9-16)25-20(31)13-34-23-29-28-21(30(23)24)19-12-18(26-27-19)15-6-4-14(2)5-7-15/h4-12H,3,13,24H2,1-2H3,(H,25,31)(H,26,27)
InChIKeyIFHXPEATEGIOIZ-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.26
Rot. Bonds8

About ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4974090) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4974090
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Nameethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(C)cc4)n[nH]3)n2N)cc1
InChIInChI=1S/C23H23N7O3S/c1-3-33-22(32)16-8-10-17(11-9-16)25-20(31)13-34-23-29-28-21(30(23)24)19-12-18(26-27-19)15-6-4-14(2)5-7-15/h4-12H,3,13,24H2,1-2H3,(H,25,31)(H,26,27)
InChIKeyIFHXPEATEGIOIZ-UHFFFAOYSA-N
XLogP3.26
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate 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 4-[[2-[[4-amino-5-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4905894
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 4906358
N-(4-acetamidophenyl)-2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4905203
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4899806
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 4908359
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4906443
2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 4901861
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4974004
2-[[4-amino-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4974469
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 4909548
ethyl 4-[[2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19717767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 4974090) is ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(C)cc4)n[nH]3)n2N)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is IFHXPEATEGIOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-3-33-22(32)16-8-10-17(11-9-16)25-20(31)13-34-23-29-28-21(30(23)24)19-12-18(26-27-19)15-6-4-14(2)5-7-15/h4-12H,3,13,24H2,1-2H3,(H,25,31)(H,26,27).
What are the key properties of ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 477.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-amino-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4974090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).