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

C14H16N4O3S — CID 677742

IUPACethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C14H16N4O3S/c1-3-21-13(20)10-4-6-11(7-5-10)16-12(19)8-22-14-17-15-9-18(14)2/h4-7,9H,3,8H2,1-2H3,(H,16,19)
InChIKeyYPACASFRGLVCLC-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.72
Rot. Bonds6

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

ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 677742) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID677742
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Nameethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
InChIInChI=1S/C14H16N4O3S/c1-3-21-13(20)10-4-6-11(7-5-10)16-12(19)8-22-14-17-15-9-18(14)2/h4-7,9H,3,8H2,1-2H3,(H,16,19)
InChIKeyYPACASFRGLVCLC-UHFFFAOYSA-N
XLogP1.72
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-({5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755956
Ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 861929
Methyl 3-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 864863
methyl 2-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 901186
Ethyl 4-(1,2,4-triazol-4-ylcarbamoylamino)benzoate
CID 24819796
butyl 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 660444
propyl 4-(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate
CID 2248039
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 877813
ethyl 4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoate
CID 648695
2-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 864609
4-[2-(4-Pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 1145657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 677742) is ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is YPACASFRGLVCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-21-13(20)10-4-6-11(7-5-10)16-12(19)8-22-14-17-15-9-18(14)2/h4-7,9H,3,8H2,1-2H3,(H,16,19).
What are the key properties of ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 320.37 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 677742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).