4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione

C8H16N4S — CID 15051274

IUPAC4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)CCn1cn[nH]c1=S
InChIInChI=1S/C8H16N4S/c1-3-11(4-2)5-6-12-7-9-10-8(12)13/h7H,3-6H2,1-2H3,(H,10,13)
InChIKeyICYGEYIIKYVRJM-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.28
Rot. Bonds5

About 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione

4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 15051274) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID15051274
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)CCn1cn[nH]c1=S
InChIInChI=1S/C8H16N4S/c1-3-11(4-2)5-6-12-7-9-10-8(12)13/h7H,3-6H2,1-2H3,(H,10,13)
InChIKeyICYGEYIIKYVRJM-UHFFFAOYSA-N
XLogP1.28
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione (CID 15051274) is 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione is CCN(CC)CCn1cn[nH]c1=S.
What is the InChIKey of 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ICYGEYIIKYVRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-3-11(4-2)5-6-12-7-9-10-8(12)13/h7H,3-6H2,1-2H3,(H,10,13).
What are the key properties of 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione?
4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 15051274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).