S-(1-methyltriazol-4-yl) ethanethioate

C5H7N3OS — CID 71334123

IUPACS-(1-methyltriazol-4-yl) ethanethioate
SMILESCC(=O)Sc1cn(C)nn1
InChIInChI=1S/C5H7N3OS/c1-4(9)10-5-3-8(2)7-6-5/h3H,1-2H3
InChIKeyWSICSZULLQTJDG-UHFFFAOYSA-N
MW157.20 g/mol
LogP0.45
Rot. Bonds1

About S-(1-methyltriazol-4-yl) ethanethioate

S-(1-methyltriazol-4-yl) ethanethioate (PubChem CID 71334123) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is S-(1-methyltriazol-4-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-methyltriazol-4-yl) ethanethioate
PubChem CID71334123
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC NameS-(1-methyltriazol-4-yl) ethanethioate
SMILESCC(=O)Sc1cn(C)nn1
InChIInChI=1S/C5H7N3OS/c1-4(9)10-5-3-8(2)7-6-5/h3H,1-2H3
InChIKeyWSICSZULLQTJDG-UHFFFAOYSA-N
XLogP0.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.45
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-(1-methyltriazol-4-yl) ethanethioate?
The IUPAC name of S-(1-methyltriazol-4-yl) ethanethioate (CID 71334123) is S-(1-methyltriazol-4-yl) ethanethioate.
What is the SMILES notation for S-(1-methyltriazol-4-yl) ethanethioate?
The canonical SMILES for S-(1-methyltriazol-4-yl) ethanethioate is CC(=O)Sc1cn(C)nn1.
What is the InChIKey of S-(1-methyltriazol-4-yl) ethanethioate?
The InChIKey is WSICSZULLQTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS/c1-4(9)10-5-3-8(2)7-6-5/h3H,1-2H3.
What are the key properties of S-(1-methyltriazol-4-yl) ethanethioate?
S-(1-methyltriazol-4-yl) ethanethioate has a molecular weight of 157.20 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methyltriazol-4-yl) ethanethioate is sourced from PubChem (CID 71334123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).