S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate

C8H13N3OS — CID 12888454

IUPACS-(4-butyl-1,2,4-triazol-3-yl) ethanethioate
SMILESCCCCn1cnnc1SC(C)=O
InChIInChI=1S/C8H13N3OS/c1-3-4-5-11-6-9-10-8(11)13-7(2)12/h6H,3-5H2,1-2H3
InChIKeyHFNIVBTZLMXJTJ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.72
Rot. Bonds4

About S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate

S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate (PubChem CID 12888454) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(4-butyl-1,2,4-triazol-3-yl) ethanethioate
PubChem CID12888454
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC NameS-(4-butyl-1,2,4-triazol-3-yl) ethanethioate
SMILESCCCCn1cnnc1SC(C)=O
InChIInChI=1S/C8H13N3OS/c1-3-4-5-11-6-9-10-8(11)13-7(2)12/h6H,3-5H2,1-2H3
InChIKeyHFNIVBTZLMXJTJ-UHFFFAOYSA-N
XLogP1.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-butyl-1,2,4-triazol-3-yl) ethanethioate?
The IUPAC name of S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate (CID 12888454) is S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate.
What is the SMILES notation for S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate?
The canonical SMILES for S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate is CCCCn1cnnc1SC(C)=O.
What is the InChIKey of S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate?
The InChIKey is HFNIVBTZLMXJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-3-4-5-11-6-9-10-8(11)13-7(2)12/h6H,3-5H2,1-2H3.
What are the key properties of S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate?
S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate has a molecular weight of 199.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-butyl-1,2,4-triazol-3-yl) ethanethioate is sourced from PubChem (CID 12888454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).