4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione

C8H16N4S — CID 29071308

IUPAC4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCN(C)C
InChIInChI=1S/C8H16N4S/c1-4-7-9-10-8(13)12(7)6-5-11(2)3/h4-6H2,1-3H3,(H,10,13)
InChIKeyAUUGQBGCYKTLKR-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.06
Rot. Bonds4

About 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 29071308) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID29071308
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1CCN(C)C
InChIInChI=1S/C8H16N4S/c1-4-7-9-10-8(13)12(7)6-5-11(2)3/h4-6H2,1-3H3,(H,10,13)
InChIKeyAUUGQBGCYKTLKR-UHFFFAOYSA-N
XLogP1.06
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.06
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-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 29071308) is 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1CCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AUUGQBGCYKTLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-4-7-9-10-8(13)12(7)6-5-11(2)3/h4-6H2,1-3H3,(H,10,13).
What are the key properties of 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 200.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29071308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).