ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C22H22N4O3S — CID 2213559

IUPACethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccccc1
InChIInChI=1S/C22H22N4O3S/c1-3-13-26-20(16-9-6-5-7-10-16)24-25-22(26)30-15-19(27)23-18-12-8-11-17(14-18)21(28)29-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,27)
InChIKeyMJMBSCGDYKJDAF-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.04
Rot. Bonds9

About ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2213559) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2213559
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESC=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccccc1
InChIInChI=1S/C22H22N4O3S/c1-3-13-26-20(16-9-6-5-7-10-16)24-25-22(26)30-15-19(27)23-18-12-8-11-17(14-18)21(28)29-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,27)
InChIKeyMJMBSCGDYKJDAF-UHFFFAOYSA-N
XLogP4.04
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

3-[[2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521837
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
ethyl 4-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19729521
N-(4-acetylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2398672
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19730688
ethyl 3-[[2-[[5-[(2-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 6456820
N-(3,4-dichlorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2045945
ethyl 4-[[2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2207204
ethyl 3-[[2-[[4-(2-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1145797
ethyl 4-[[2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19718794
N-(4-phenoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2044752
diethyl 3-methyl-5-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19728006

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 2213559) is ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1-c1ccccc1.
What is the InChIKey of ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is MJMBSCGDYKJDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-3-13-26-20(16-9-6-5-7-10-16)24-25-22(26)30-15-19(27)23-18-12-8-11-17(14-18)21(28)29-4-2/h3,5-12,14H,1,4,13,15H2,2H3,(H,23,27).
What are the key properties of ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 422.51 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2213559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).