S-[2-(2H-triazol-4-yl)ethyl] propanethioate

C7H11N3OS — CID 167581107

IUPACS-[2-(2H-triazol-4-yl)ethyl] propanethioate
SMILESCCC(=O)SCCc1cn[nH]n1
InChIInChI=1S/C7H11N3OS/c1-2-7(11)12-4-3-6-5-8-10-9-6/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyHEQNUCSQYIJUFI-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.02
Rot. Bonds4

About S-[2-(2H-triazol-4-yl)ethyl] propanethioate

S-[2-(2H-triazol-4-yl)ethyl] propanethioate (PubChem CID 167581107) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is S-[2-(2H-triazol-4-yl)ethyl] propanethioate.

Molecular Properties

Compound NameS-[2-(2H-triazol-4-yl)ethyl] propanethioate
PubChem CID167581107
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC NameS-[2-(2H-triazol-4-yl)ethyl] propanethioate
SMILESCCC(=O)SCCc1cn[nH]n1
InChIInChI=1S/C7H11N3OS/c1-2-7(11)12-4-3-6-5-8-10-9-6/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyHEQNUCSQYIJUFI-UHFFFAOYSA-N
XLogP1.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2H-triazol-4-yl)ethyl] propanethioate?
The IUPAC name of S-[2-(2H-triazol-4-yl)ethyl] propanethioate (CID 167581107) is S-[2-(2H-triazol-4-yl)ethyl] propanethioate.
What is the SMILES notation for S-[2-(2H-triazol-4-yl)ethyl] propanethioate?
The canonical SMILES for S-[2-(2H-triazol-4-yl)ethyl] propanethioate is CCC(=O)SCCc1cn[nH]n1.
What is the InChIKey of S-[2-(2H-triazol-4-yl)ethyl] propanethioate?
The InChIKey is HEQNUCSQYIJUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-2-7(11)12-4-3-6-5-8-10-9-6/h5H,2-4H2,1H3,(H,8,9,10).
What are the key properties of S-[2-(2H-triazol-4-yl)ethyl] propanethioate?
S-[2-(2H-triazol-4-yl)ethyl] propanethioate has a molecular weight of 185.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2H-triazol-4-yl)ethyl] propanethioate is sourced from PubChem (CID 167581107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).