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

C19H26N4O3S — CID 1457186

IUPACethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1C(C)C
InChIInChI=1S/C19H26N4O3S/c1-5-11-23-17(13(3)4)21-22-19(23)27-12-16(24)20-15-9-7-14(8-10-15)18(25)26-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,24)
InChIKeyTXYSLWMQRHWMEJ-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.72
Rot. Bonds9

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

ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1457186) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1457186
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1C(C)C
InChIInChI=1S/C19H26N4O3S/c1-5-11-23-17(13(3)4)21-22-19(23)27-12-16(24)20-15-9-7-14(8-10-15)18(25)26-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,24)
InChIKeyTXYSLWMQRHWMEJ-UHFFFAOYSA-N
XLogP3.72
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1457190
methyl 3-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1457184
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1293102
ethyl 4-[[2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2948322
ethyl 4-[[2-[[5-[1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2946374
ethyl 4-[[2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 19716857
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126151252
ethyl 4-[[2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3969049
ethyl 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126177699
ethyl 4-[[2-[[5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126359334
N-(6-methyl-2-pyridinyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 855110
N-(4-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 1457186) is ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1C(C)C.
What is the InChIKey of ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is TXYSLWMQRHWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-5-11-23-17(13(3)4)21-22-19(23)27-12-16(24)20-15-9-7-14(8-10-15)18(25)26-6-2/h7-10,13H,5-6,11-12H2,1-4H3,(H,20,24).
What are the key properties of ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 390.51 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1457186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).