ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate

C13H16ClN3O4S — CID 59536780

IUPACethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)s2)n(CCOC)c1=O
InChIInChI=1S/C13H16ClN3O4S/c1-3-21-11(18)8-17-13(19)16(6-7-20-2)12(15-17)9-4-5-10(14)22-9/h4-5H,3,6-8H2,1-2H3
InChIKeySCEKRCAULGUPTL-UHFFFAOYSA-N
MW345.81 g/mol
LogP1.64
Rot. Bonds7

About ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate

ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 59536780) has the molecular formula C13H16ClN3O4S and a molecular weight of 345.81 g/mol. Its IUPAC name is ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID59536780
Molecular FormulaC13H16ClN3O4S
Molecular Weight345.81 g/mol
Exact Mass345.06
IUPAC Nameethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Cl)s2)n(CCOC)c1=O
InChIInChI=1S/C13H16ClN3O4S/c1-3-21-11(18)8-17-13(19)16(6-7-20-2)12(15-17)9-4-5-10(14)22-9/h4-5H,3,6-8H2,1-2H3
InChIKeySCEKRCAULGUPTL-UHFFFAOYSA-N
XLogP1.64
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate (CID 59536780) is ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(Cl)s2)n(CCOC)c1=O.
What is the InChIKey of ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is SCEKRCAULGUPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4S/c1-3-21-11(18)8-17-13(19)16(6-7-20-2)12(15-17)9-4-5-10(14)22-9/h4-5H,3,6-8H2,1-2H3.
What are the key properties of ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 345.81 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 59536780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).