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

C17H22N4O3S — CID 2171384

IUPACethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCc1nc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n[nH]1
InChIInChI=1S/C17H22N4O3S/c1-3-5-6-14-19-17(21-20-14)25-11-15(22)18-13-9-7-12(8-10-13)16(23)24-4-2/h7-10H,3-6,11H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyJWLDAFJAYZCQKS-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.05
Rot. Bonds9

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

ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2171384) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2171384
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Nameethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCc1nc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n[nH]1
InChIInChI=1S/C17H22N4O3S/c1-3-5-6-14-19-17(21-20-14)25-11-15(22)18-13-9-7-12(8-10-13)16(23)24-4-2/h7-10H,3-6,11H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyJWLDAFJAYZCQKS-UHFFFAOYSA-N
XLogP3.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 2981189
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
ethyl 4-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743099
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 35798457
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2927955
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 2171384) is ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCCCc1nc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)n[nH]1.
What is the InChIKey of ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JWLDAFJAYZCQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-5-6-14-19-17(21-20-14)25-11-15(22)18-13-9-7-12(8-10-13)16(23)24-4-2/h7-10H,3-6,11H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 362.46 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2171384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).