ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate

C20H20N4O3S — CID 4266132

IUPACethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-27-19(26)15-9-11-16(12-10-15)21-18(25)13(2)28-20-22-17(23-24-20)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyQTFNOGICFHIXII-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.77
Rot. Bonds7

About ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate

ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 4266132) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
PubChem CID4266132
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H20N4O3S/c1-3-27-19(26)15-9-11-16(12-10-15)21-18(25)13(2)28-20-22-17(23-24-20)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,21,25)(H,22,23,24)
InChIKeyQTFNOGICFHIXII-UHFFFAOYSA-N
XLogP3.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 7908438
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78722585
(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7556553
ethyl 4-[2-(6-phenylpyrimidin-4-yl)sulfanylpropanoylamino]benzoate
CID 46304876
N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419685
N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4825202
(2S)-N-(3,5-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908331
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate (CID 4266132) is ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2n[nH]c(-c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is QTFNOGICFHIXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-27-19(26)15-9-11-16(12-10-15)21-18(25)13(2)28-20-22-17(23-24-20)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,21,25)(H,22,23,24).
What are the key properties of ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate?
ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 4266132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).