ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate

C15H20ClN3O3S — CID 58011923

IUPACethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2scc(C)c2Cl)n(CC(C)C)c1=O
InChIInChI=1S/C15H20ClN3O3S/c1-5-22-11(20)7-19-15(21)18(6-9(2)3)14(17-19)13-12(16)10(4)8-23-13/h8-9H,5-7H2,1-4H3
InChIKeyJZEDIRQZMQYXCR-UHFFFAOYSA-N
MW357.86 g/mol
LogP2.95
Rot. Bonds6

About ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate

ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 58011923) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID58011923
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC Nameethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2scc(C)c2Cl)n(CC(C)C)c1=O
InChIInChI=1S/C15H20ClN3O3S/c1-5-22-11(20)7-19-15(21)18(6-9(2)3)14(17-19)13-12(16)10(4)8-23-13/h8-9H,5-7H2,1-4H3
InChIKeyJZEDIRQZMQYXCR-UHFFFAOYSA-N
XLogP2.95
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate (CID 58011923) is ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2scc(C)c2Cl)n(CC(C)C)c1=O.
What is the InChIKey of ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is JZEDIRQZMQYXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3S/c1-5-22-11(20)7-19-15(21)18(6-9(2)3)14(17-19)13-12(16)10(4)8-23-13/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 357.86 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chloro-4-methylthiophen-2-yl)-4-(2-methylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 58011923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).