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

C18H24N4O3S — CID 1457154

IUPACethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)C)n1CC
InChIInChI=1S/C18H24N4O3S/c1-5-22-16(12(3)4)20-21-18(22)26-11-15(23)19-14-10-8-7-9-13(14)17(24)25-6-2/h7-10,12H,5-6,11H2,1-4H3,(H,19,23)
InChIKeyQHQWIMIQVJPUFR-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.33
Rot. Bonds8

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

ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1457154) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1457154
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Nameethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)C)n1CC
InChIInChI=1S/C18H24N4O3S/c1-5-22-16(12(3)4)20-21-18(22)26-11-15(23)19-14-10-8-7-9-13(14)17(24)25-6-2/h7-10,12H,5-6,11H2,1-4H3,(H,19,23)
InChIKeyQHQWIMIQVJPUFR-UHFFFAOYSA-N
XLogP3.33
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 1457154) is ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C(C)C)n1CC.
What is the InChIKey of ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is QHQWIMIQVJPUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-5-22-16(12(3)4)20-21-18(22)26-11-15(23)19-14-10-8-7-9-13(14)17(24)25-6-2/h7-10,12H,5-6,11H2,1-4H3,(H,19,23).
What are the key properties of ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 376.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1457154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).