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

C16H19Cl2N5O3S — CID 2402008

IUPACethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N
InChIInChI=1S/C16H19Cl2N5O3S/c1-2-26-14(25)4-3-7-20-13(24)9-27-16-22-21-15(23(16)19)11-6-5-10(17)8-12(11)18/h5-6,8H,2-4,7,9,19H2,1H3,(H,20,24)
InChIKeyLWVXRGXCTDAGGQ-UHFFFAOYSA-N
MW432.33 g/mol
LogP2.52
Rot. Bonds9

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

ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate (PubChem CID 2402008) has the molecular formula C16H19Cl2N5O3S and a molecular weight of 432.33 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
PubChem CID2402008
Molecular FormulaC16H19Cl2N5O3S
Molecular Weight432.33 g/mol
Exact Mass431.06
IUPAC Nameethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N
InChIInChI=1S/C16H19Cl2N5O3S/c1-2-26-14(25)4-3-7-20-13(24)9-27-16-22-21-15(23(16)19)11-6-5-10(17)8-12(11)18/h5-6,8H,2-4,7,9,19H2,1H3,(H,20,24)
InChIKeyLWVXRGXCTDAGGQ-UHFFFAOYSA-N
XLogP2.52
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 3996832
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 3443038
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7183707
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 2588190
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 84601594
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 5025979
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2588208
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2588147
2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 41232336
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 2411653
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2411651
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7183710

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate (CID 2402008) is ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N.
What is the InChIKey of ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
The InChIKey is LWVXRGXCTDAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O3S/c1-2-26-14(25)4-3-7-20-13(24)9-27-16-22-21-15(23(16)19)11-6-5-10(17)8-12(11)18/h5-6,8H,2-4,7,9,19H2,1H3,(H,20,24).
What are the key properties of ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate has a molecular weight of 432.33 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 2402008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).