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

C26H27N5O3S — CID 3238419

IUPACethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(C)cc1
InChIInChI=1S/C26H27N5O3S/c1-4-34-25(33)21-9-5-6-10-22(21)27-24(32)17-35-26-29-28-23(16-20-8-7-15-30(20)3)31(26)19-13-11-18(2)12-14-19/h5-15H,4,16-17H2,1-3H3,(H,27,32)
InChIKeyUUTOABSQIKOQKW-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.41
Rot. Bonds9

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

ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3238419) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3238419
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Nameethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(C)cc1
InChIInChI=1S/C26H27N5O3S/c1-4-34-25(33)21-9-5-6-10-22(21)27-24(32)17-35-26-29-28-23(16-20-8-7-15-30(20)3)31(26)19-13-11-18(2)12-14-19/h5-15H,4,16-17H2,1-3H3,(H,27,32)
InChIKeyUUTOABSQIKOQKW-UHFFFAOYSA-N
XLogP4.41
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
Methyl 4-[2-(4-amino-5-(4-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 662998
4-[2-(4-Pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 1145657
Methyl 4-[2-(4-(3-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 1163944
Methyl 2-[[2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1170099
methyl 2-{[({5-[3-(acetylamino)phenyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 1236189
ethyl 4-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
CID 1241962
4-[({[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoic acid
CID 1265547
ethyl 4-[2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2078703
ethyl 2-(2-((5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 3573585

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3238419) is ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is UUTOABSQIKOQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-4-34-25(33)21-9-5-6-10-22(21)27-24(32)17-35-26-29-28-23(16-20-8-7-15-30(20)3)31(26)19-13-11-18(2)12-14-19/h5-15H,4,16-17H2,1-3H3,(H,27,32).
What are the key properties of ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 489.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3238419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).