ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C26H25N5O3S — CID 1162626

IUPACethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-2-34-25(33)21-8-10-22(11-9-21)28-23(32)18-35-26-30-29-24(20-12-15-27-16-13-20)31(26)17-14-19-6-4-3-5-7-19/h3-13,15-16H,2,14,17-18H2,1H3,(H,28,32)
InChIKeyVRSGVXARESJPJV-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.49
Rot. Bonds10

About ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1162626) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1162626
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Nameethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-2-34-25(33)21-8-10-22(11-9-21)28-23(32)18-35-26-30-29-24(20-12-15-27-16-13-20)31(26)17-14-19-6-4-3-5-7-19/h3-13,15-16H,2,14,17-18H2,1H3,(H,28,32)
InChIKeyVRSGVXARESJPJV-UHFFFAOYSA-N
XLogP4.49
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-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 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1145797
butyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22781096
ethyl 3-[[2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1146557
ethyl 4-[[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1156654
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
N-(4-methylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169007
N-(4-ethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3181215
2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7649021
2-[[4-(2-methylsulfanylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006038
N-(4-acetamidophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363081
N-(4-methylphenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081416
2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7116645

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1162626) is ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is VRSGVXARESJPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-2-34-25(33)21-8-10-22(11-9-21)28-23(32)18-35-26-30-29-24(20-12-15-27-16-13-20)31(26)17-14-19-6-4-3-5-7-19/h3-13,15-16H,2,14,17-18H2,1H3,(H,28,32).
What are the key properties of ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 487.59 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1162626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).