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

C26H25N5O3S — CID 1145797

IUPACethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)c1
InChIInChI=1S/C26H25N5O3S/c1-2-34-25(33)20-10-6-12-22(16-20)28-23(32)18-35-26-30-29-24(21-11-7-14-27-17-21)31(26)15-13-19-8-4-3-5-9-19/h3-12,14,16-17H,2,13,15,18H2,1H3,(H,28,32)
InChIKeyUKRJRKBDJHAUPR-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.49
Rot. Bonds10

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

ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1145797) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1145797
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Nameethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)c1
InChIInChI=1S/C26H25N5O3S/c1-2-34-25(33)20-10-6-12-22(16-20)28-23(32)18-35-26-30-29-24(21-11-7-14-27-17-21)31(26)15-13-19-8-4-3-5-9-19/h3-12,14,16-17H,2,13,15,18H2,1H3,(H,28,32)
InChIKeyUKRJRKBDJHAUPR-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 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1146557
ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1162626
N-(4-methylphenyl)-2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169007
ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2213559
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
N-(3,5-dimethylphenyl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1455136
3-[[2-[[5-(2-hydroxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1374405
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 1151772
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 32794168
ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1151348
ethyl 3-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126173087
N-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3730071

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1145797) is ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)c1.
What is the InChIKey of ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is UKRJRKBDJHAUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-2-34-25(33)20-10-6-12-22(16-20)28-23(32)18-35-26-30-29-24(21-11-7-14-27-17-21)31(26)15-13-19-8-4-3-5-9-19/h3-12,14,16-17H,2,13,15,18H2,1H3,(H,28,32).
What are the key properties of ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-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 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1145797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).