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

C8H14N4O2S — CID 9145983

IUPACethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1CC
InChIInChI=1S/C8H14N4O2S/c1-3-12-7(9)10-11-8(12)15-5-6(13)14-4-2/h3-5H2,1-2H3,(H2,9,10)
InChIKeyMJHDJARGCINAEZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.54
Rot. Bonds5

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

ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 9145983) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID9145983
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Nameethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1CC
InChIInChI=1S/C8H14N4O2S/c1-3-12-7(9)10-11-8(12)15-5-6(13)14-4-2/h3-5H2,1-2H3,(H2,9,10)
InChIKeyMJHDJARGCINAEZ-UHFFFAOYSA-N
XLogP0.54
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 9145983) is ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1CC.
What is the InChIKey of ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is MJHDJARGCINAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-3-12-7(9)10-11-8(12)15-5-6(13)14-4-2/h3-5H2,1-2H3,(H2,9,10).
What are the key properties of ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 230.29 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 9145983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).