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

C6H12N4S — CID 83017824

IUPAC4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N(C)C
InChIInChI=1S/C6H12N4S/c1-4-5-7-8-6(11)10(5)9(2)3/h4H2,1-3H3,(H,8,11)
InChIKeyZKFROEWAPVYHDK-UHFFFAOYSA-N
MW172.26 g/mol
LogP0.70
Rot. Bonds2

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

4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 83017824) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID83017824
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1N(C)C
InChIInChI=1S/C6H12N4S/c1-4-5-7-8-6(11)10(5)9(2)3/h4H2,1-3H3,(H,8,11)
InChIKeyZKFROEWAPVYHDK-UHFFFAOYSA-N
XLogP0.70
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 79362670
4-[3-(dimethylamino)-2,2-dimethylpropyl]-3-propyl-1H-1,2,4-triazole-5-thione
CID 29071567
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 61474457
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 63958853
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
3-ethyl-4-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-5-thione
CID 106290343
4-anilino-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402338
3-ethyl-4-[(1-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 63829600
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392
3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 131181901
3-ethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 106405299

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione (CID 83017824) is 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1N(C)C.
What is the InChIKey of 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZKFROEWAPVYHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-4-5-7-8-6(11)10(5)9(2)3/h4H2,1-3H3,(H,8,11).
What are the key properties of 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione?
4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 83017824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).