ethyl 1,2,4-triazole-1-carbodithioate

C5H7N3S2 — CID 133064074

IUPACethyl 1,2,4-triazole-1-carbodithioate
SMILESCCSC(=S)n1cncn1
InChIInChI=1S/C5H7N3S2/c1-2-10-5(9)8-4-6-3-7-8/h3-4H,2H2,1H3
InChIKeyUKMNZYKBBUGXBY-UHFFFAOYSA-N
MW173.27 g/mol
LogP1.16
Rot. Bonds1

About ethyl 1,2,4-triazole-1-carbodithioate

ethyl 1,2,4-triazole-1-carbodithioate (PubChem CID 133064074) has the molecular formula C5H7N3S2 and a molecular weight of 173.27 g/mol. Its IUPAC name is ethyl 1,2,4-triazole-1-carbodithioate.

Molecular Properties

Compound Nameethyl 1,2,4-triazole-1-carbodithioate
PubChem CID133064074
Molecular FormulaC5H7N3S2
Molecular Weight173.27 g/mol
Exact Mass173.01
IUPAC Nameethyl 1,2,4-triazole-1-carbodithioate
SMILESCCSC(=S)n1cncn1
InChIInChI=1S/C5H7N3S2/c1-2-10-5(9)8-4-6-3-7-8/h3-4H,2H2,1H3
InChIKeyUKMNZYKBBUGXBY-UHFFFAOYSA-N
XLogP1.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-triazole-1-carbodithioate?
The IUPAC name of ethyl 1,2,4-triazole-1-carbodithioate (CID 133064074) is ethyl 1,2,4-triazole-1-carbodithioate.
What is the SMILES notation for ethyl 1,2,4-triazole-1-carbodithioate?
The canonical SMILES for ethyl 1,2,4-triazole-1-carbodithioate is CCSC(=S)n1cncn1.
What is the InChIKey of ethyl 1,2,4-triazole-1-carbodithioate?
The InChIKey is UKMNZYKBBUGXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3S2/c1-2-10-5(9)8-4-6-3-7-8/h3-4H,2H2,1H3.
What are the key properties of ethyl 1,2,4-triazole-1-carbodithioate?
ethyl 1,2,4-triazole-1-carbodithioate has a molecular weight of 173.27 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-triazole-1-carbodithioate is sourced from PubChem (CID 133064074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).