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

C22H20N6O3S — CID 18577118

IUPACethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-n1cccc1
InChIInChI=1S/C22H20N6O3S/c1-2-31-21(30)17-9-3-4-10-18(17)24-19(29)15-32-22-26-25-20(16-8-7-11-23-14-16)28(22)27-12-5-6-13-27/h3-14H,2,15H2,1H3,(H,24,29)
InChIKeyAFYZTAZZBDCLFQ-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.36
Rot. Bonds8

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

ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 18577118) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID18577118
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Nameethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-n1cccc1
InChIInChI=1S/C22H20N6O3S/c1-2-31-21(30)17-9-3-4-10-18(17)24-19(29)15-32-22-26-25-20(16-8-7-11-23-14-16)28(22)27-12-5-6-13-27/h3-14H,2,15H2,1H3,(H,24,29)
InChIKeyAFYZTAZZBDCLFQ-UHFFFAOYSA-N
XLogP3.36
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7579576
ethyl 2-[[2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 18573958
ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 18561045
ethyl 2-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2623132
methyl 2-[[2-[[5-(4-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 18573869
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 9408203
ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2558994
N-(2-ethylphenyl)-2-[[5-(4-methylphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7566660
N-(2-ethylphenyl)-2-[[5-(3-methoxyphenyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34908700
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063
ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1440796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 18577118) is ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-n1cccc1.
What is the InChIKey of ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is AFYZTAZZBDCLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-2-31-21(30)17-9-3-4-10-18(17)24-19(29)15-32-22-26-25-20(16-8-7-11-23-14-16)28(22)27-12-5-6-13-27/h3-14H,2,15H2,1H3,(H,24,29).
What are the key properties of ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 448.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 18577118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).