3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione

C9H16N4S — CID 62642184

IUPAC3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCN1CCCC1
InChIInChI=1S/C9H16N4S/c1-8-10-11-9(14)13(8)7-6-12-4-2-3-5-12/h2-7H2,1H3,(H,11,14)
InChIKeyVVWHTJDOUZQXNV-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.34
Rot. Bonds3

About 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione

3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 62642184) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID62642184
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CCN1CCCC1
InChIInChI=1S/C9H16N4S/c1-8-10-11-9(14)13(8)7-6-12-4-2-3-5-12/h2-7H2,1H3,(H,11,14)
InChIKeyVVWHTJDOUZQXNV-UHFFFAOYSA-N
XLogP1.34
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.34
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 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione (CID 62642184) is 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CCN1CCCC1.
What is the InChIKey of 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VVWHTJDOUZQXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-8-10-11-9(14)13(8)7-6-12-4-2-3-5-12/h2-7H2,1H3,(H,11,14).
What are the key properties of 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62642184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).