methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate

C7H11N3O2S — CID 162717521

IUPACmethyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1cn[nH]n1
InChIInChI=1S/C7H11N3O2S/c1-12-7(11)5-13-3-2-6-4-8-10-9-6/h4H,2-3,5H2,1H3,(H,8,9,10)
InChIKeyPEFHFOJKKKABBX-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.25
Rot. Bonds5

About methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate

methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate (PubChem CID 162717521) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate
PubChem CID162717521
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Namemethyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1cn[nH]n1
InChIInChI=1S/C7H11N3O2S/c1-12-7(11)5-13-3-2-6-4-8-10-9-6/h4H,2-3,5H2,1H3,(H,8,9,10)
InChIKeyPEFHFOJKKKABBX-UHFFFAOYSA-N
XLogP0.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]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-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate (CID 162717521) is methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate is COC(=O)CSCCc1cn[nH]n1.
What is the InChIKey of methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate?
The InChIKey is PEFHFOJKKKABBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-12-7(11)5-13-3-2-6-4-8-10-9-6/h4H,2-3,5H2,1H3,(H,8,9,10).
What are the key properties of methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate?
methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate has a molecular weight of 201.25 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2H-triazol-4-yl)ethylsulfanyl]acetate is sourced from PubChem (CID 162717521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).