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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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).