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

C8H13N3O2S — CID 19715694

IUPACethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C)n1C
InChIInChI=1S/C8H13N3O2S/c1-4-13-7(12)5-14-8-10-9-6(2)11(8)3/h4-5H2,1-3H3
InChIKeyXOSMSYHJHPIKGD-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.78
Rot. Bonds4

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

ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 19715694) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID19715694
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Nameethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C)n1C
InChIInChI=1S/C8H13N3O2S/c1-4-13-7(12)5-14-8-10-9-6(2)11(8)3/h4-5H2,1-3H3
InChIKeyXOSMSYHJHPIKGD-UHFFFAOYSA-N
XLogP0.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 19715694) is ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(C)n1C.
What is the InChIKey of ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is XOSMSYHJHPIKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4-13-7(12)5-14-8-10-9-6(2)11(8)3/h4-5H2,1-3H3.
What are the key properties of ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 215.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 19715694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).