3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione

C11H20N4S — CID 61474457

IUPAC3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C(C)CN1CCCC1
InChIInChI=1S/C11H20N4S/c1-3-10-12-13-11(16)15(10)9(2)8-14-6-4-5-7-14/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyOYFBCWGADSDJBI-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.16
Rot. Bonds4

About 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione

3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 61474457) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID61474457
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C(C)CN1CCCC1
InChIInChI=1S/C11H20N4S/c1-3-10-12-13-11(16)15(10)9(2)8-14-6-4-5-7-14/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyOYFBCWGADSDJBI-UHFFFAOYSA-N
XLogP2.16
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.16
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-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione (CID 61474457) is 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1C(C)CN1CCCC1.
What is the InChIKey of 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OYFBCWGADSDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-3-10-12-13-11(16)15(10)9(2)8-14-6-4-5-7-14/h9H,3-8H2,1-2H3,(H,13,16).
What are the key properties of 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 240.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(1-pyrrolidin-1-ylpropan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61474457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).