methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate

C6H9N3O2S — CID 162717509

IUPACmethyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate
SMILESCOC(=O)CSCc1cn[nH]n1
InChIInChI=1S/C6H9N3O2S/c1-11-6(10)4-12-3-5-2-7-9-8-5/h2H,3-4H2,1H3,(H,7,8,9)
InChIKeyAWIYFJLNRDMPGJ-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.21
Rot. Bonds4

About methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate

methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate (PubChem CID 162717509) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate
PubChem CID162717509
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Namemethyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate
SMILESCOC(=O)CSCc1cn[nH]n1
InChIInChI=1S/C6H9N3O2S/c1-11-6(10)4-12-3-5-2-7-9-8-5/h2H,3-4H2,1H3,(H,7,8,9)
InChIKeyAWIYFJLNRDMPGJ-UHFFFAOYSA-N
XLogP0.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate?
The IUPAC name of methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate (CID 162717509) is methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate?
The canonical SMILES for methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate is COC(=O)CSCc1cn[nH]n1.
What is the InChIKey of methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate?
The InChIKey is AWIYFJLNRDMPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-11-6(10)4-12-3-5-2-7-9-8-5/h2H,3-4H2,1H3,(H,7,8,9).
What are the key properties of methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate?
methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate has a molecular weight of 187.22 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2H-triazol-4-ylmethylsulfanyl)acetate is sourced from PubChem (CID 162717509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).