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

C22H23BrN4O3S — CID 126362543

IUPACpropyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC)c1
InChIInChI=1S/C22H23BrN4O3S/c1-3-12-30-21(29)16-6-5-7-18(13-16)24-19(28)14-31-22-26-25-20(27(22)4-2)15-8-10-17(23)11-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,28)
InChIKeyIKHUBTZDLLGBDT-UHFFFAOYSA-N
MW503.42 g/mol
LogP5.03
Rot. Bonds9

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

propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126362543) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126362543
Molecular FormulaC22H23BrN4O3S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC Namepropyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC)c1
InChIInChI=1S/C22H23BrN4O3S/c1-3-12-30-21(29)16-6-5-7-18(13-16)24-19(28)14-31-22-26-25-20(27(22)4-2)15-8-10-17(23)11-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,28)
InChIKeyIKHUBTZDLLGBDT-UHFFFAOYSA-N
XLogP5.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

propyl 3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126166316
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
propyl 3-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5245437
propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126135126
2-[[5-(3-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 21371150
ethyl 3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2213559
propyl 3-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743012
butyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22781096
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206540
ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1151348
ethyl 3-[[2-[[5-(1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3997151
2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126355232

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126362543) is propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2CC)c1.
What is the InChIKey of propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is IKHUBTZDLLGBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S/c1-3-12-30-21(29)16-6-5-7-18(13-16)24-19(28)14-31-22-26-25-20(27(22)4-2)15-8-10-17(23)11-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,24,28).
What are the key properties of propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 503.42 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126362543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).