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

C7H12N4O2S — CID 9145954

IUPACmethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(N)nnc1SCC(=O)OC
InChIInChI=1S/C7H12N4O2S/c1-3-11-6(8)9-10-7(11)14-4-5(12)13-2/h3-4H2,1-2H3,(H2,8,9)
InChIKeyXTGYJIRDODVLHE-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.15
Rot. Bonds4

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

methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 9145954) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID9145954
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Namemethyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(N)nnc1SCC(=O)OC
InChIInChI=1S/C7H12N4O2S/c1-3-11-6(8)9-10-7(11)14-4-5(12)13-2/h3-4H2,1-2H3,(H2,8,9)
InChIKeyXTGYJIRDODVLHE-UHFFFAOYSA-N
XLogP0.15
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate 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 methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 9145954) is methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(N)nnc1SCC(=O)OC.
What is the InChIKey of methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is XTGYJIRDODVLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-3-11-6(8)9-10-7(11)14-4-5(12)13-2/h3-4H2,1-2H3,(H2,8,9).
What are the key properties of methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 216.27 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 9145954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).