ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C11H21N5O2S — CID 46306568

IUPACethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1CCCN(C)C
InChIInChI=1S/C11H21N5O2S/c1-4-18-9(17)8-19-11-14-13-10(12)16(11)7-5-6-15(2)3/h4-8H2,1-3H3,(H2,12,13)
InChIKeyUOESNOXZPMNMOK-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.47
Rot. Bonds8

About ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306568) has the molecular formula C11H21N5O2S and a molecular weight of 287.39 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306568
Molecular FormulaC11H21N5O2S
Molecular Weight287.39 g/mol
Exact Mass287.14
IUPAC Nameethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1CCCN(C)C
InChIInChI=1S/C11H21N5O2S/c1-4-18-9(17)8-19-11-14-13-10(12)16(11)7-5-6-15(2)3/h4-8H2,1-3H3,(H2,12,13)
InChIKeyUOESNOXZPMNMOK-UHFFFAOYSA-N
XLogP0.47
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306568) is ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1CCCN(C)C.
What is the InChIKey of ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is UOESNOXZPMNMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2S/c1-4-18-9(17)8-19-11-14-13-10(12)16(11)7-5-6-15(2)3/h4-8H2,1-3H3,(H2,12,13).
What are the key properties of ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 287.39 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).