S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate

C6H9N3OS — CID 21265796

IUPACS-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate
SMILESCC(=O)SCCc1ncn[nH]1
InChIInChI=1S/C6H9N3OS/c1-5(10)11-3-2-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyATZHCQVYUWHZOY-UHFFFAOYSA-N
MW171.23 g/mol
LogP0.63
Rot. Bonds3

About S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate

S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate (PubChem CID 21265796) has the molecular formula C6H9N3OS and a molecular weight of 171.23 g/mol. Its IUPAC name is S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate
PubChem CID21265796
Molecular FormulaC6H9N3OS
Molecular Weight171.23 g/mol
Exact Mass171.05
IUPAC NameS-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate
SMILESCC(=O)SCCc1ncn[nH]1
InChIInChI=1S/C6H9N3OS/c1-5(10)11-3-2-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyATZHCQVYUWHZOY-UHFFFAOYSA-N
XLogP0.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-cyano-3-(1H-1,2,4-triazol-5-ylmethylsulfanyl)propanimidamide
CID 44381542
3-(1H-1,2,4-triazol-5-ylmethylsulfanyl)propanimidoylurea;dihydrochloride
CID 137629423
(Thietan-3-yl)-1,2,4-triazole
CID 129770850
3-(1H-1,2,4-triazol-5-ylmethylsulfanyl)propanimidoylurea
CID 137629575
1H-1,2,4-Triazole-5-ethanethioic acid
CID 18477006
2-(1H-1,2,4-triazol-5-yl)ethanethial
CID 20144885
1-(1H-1,2,4-triazol-5-yl)ethanethiol
CID 20487089
[3-acetylsulfanyl-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 53724119
2-(1H-1,2,4-triazol-3-yl)ethane-1-thiol
CID 54046423
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
CID 57043650
1-(1H-1,2,4-triazol-5-yl)propane-1-thiol
CID 57246855
5-(thiolan-2-yl)-1H-1,2,4-triazole
CID 67213191

Frequently Asked Questions

What is the IUPAC name of S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate (CID 21265796) is S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate is CC(=O)SCCc1ncn[nH]1.
What is the InChIKey of S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate?
The InChIKey is ATZHCQVYUWHZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-5(10)11-3-2-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9).
What are the key properties of S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate?
S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate has a molecular weight of 171.23 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1H-1,2,4-triazol-5-yl)ethyl] ethanethioate is sourced from PubChem (CID 21265796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).