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

C7H11FN4O2S — CID 79357716

IUPACethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1nnc(N)n1C
InChIInChI=1S/C7H11FN4O2S/c1-3-14-5(13)4(8)15-7-11-10-6(9)12(7)2/h4H,3H2,1-2H3,(H2,9,10)
InChIKeyTXWIHRTVVDVDQW-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.35
Rot. Bonds4

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

ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate (PubChem CID 79357716) has the molecular formula C7H11FN4O2S and a molecular weight of 234.26 g/mol. Its IUPAC name is ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
PubChem CID79357716
Molecular FormulaC7H11FN4O2S
Molecular Weight234.26 g/mol
Exact Mass234.06
IUPAC Nameethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1nnc(N)n1C
InChIInChI=1S/C7H11FN4O2S/c1-3-14-5(13)4(8)15-7-11-10-6(9)12(7)2/h4H,3H2,1-2H3,(H2,9,10)
InChIKeyTXWIHRTVVDVDQW-UHFFFAOYSA-N
XLogP0.35
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate (CID 79357716) is ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate is CCOC(=O)C(F)Sc1nnc(N)n1C.
What is the InChIKey of ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
The InChIKey is TXWIHRTVVDVDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN4O2S/c1-3-14-5(13)4(8)15-7-11-10-6(9)12(7)2/h4H,3H2,1-2H3,(H2,9,10).
What are the key properties of ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate?
ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate has a molecular weight of 234.26 g/mol, XLogP of 0.35, 4 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-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate is sourced from PubChem (CID 79357716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).