ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate

C13H15Cl2N3O2S — CID 23048494

IUPACethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)SN1C=CN(c2ccc(Cl)c(Cl)c2)N1
InChIInChI=1S/C13H15Cl2N3O2S/c1-3-20-13(19)9(2)21-18-7-6-17(16-18)10-4-5-11(14)12(15)8-10/h4-9,16H,3H2,1-2H3
InChIKeyMODBSSTXPFRJJB-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate

ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate (PubChem CID 23048494) has the molecular formula C13H15Cl2N3O2S and a molecular weight of 348.26 g/mol. Its IUPAC name is ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate
PubChem CID23048494
Molecular FormulaC13H15Cl2N3O2S
Molecular Weight348.26 g/mol
Exact Mass347.03
IUPAC Nameethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)SN1C=CN(c2ccc(Cl)c(Cl)c2)N1
InChIInChI=1S/C13H15Cl2N3O2S/c1-3-20-13(19)9(2)21-18-7-6-17(16-18)10-4-5-11(14)12(15)8-10/h4-9,16H,3H2,1-2H3
InChIKeyMODBSSTXPFRJJB-UHFFFAOYSA-N
XLogP3.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate (CID 23048494) is ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate is CCOC(=O)C(C)SN1C=CN(c2ccc(Cl)c(Cl)c2)N1.
What is the InChIKey of ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate?
The InChIKey is MODBSSTXPFRJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2S/c1-3-20-13(19)9(2)21-18-7-6-17(16-18)10-4-5-11(14)12(15)8-10/h4-9,16H,3H2,1-2H3.
What are the key properties of ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate?
ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate has a molecular weight of 348.26 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(3,4-dichlorophenyl)-2H-triazol-1-yl]sulfanyl]propanoate is sourced from PubChem (CID 23048494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).