3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione

C8H15N5OS — CID 14180490

IUPAC3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCN1CCOCC1
InChIInChI=1S/C8H15N5OS/c9-7-10-11-8(15)13(7)2-1-12-3-5-14-6-4-12/h1-6H2,(H2,9,10)(H,11,15)
InChIKeyZJHFXCMVYBEZSO-UHFFFAOYSA-N
MW229.31 g/mol
LogP-0.14
Rot. Bonds3

About 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 14180490) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID14180490
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC Name3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESNc1n[nH]c(=S)n1CCN1CCOCC1
InChIInChI=1S/C8H15N5OS/c9-7-10-11-8(15)13(7)2-1-12-3-5-14-6-4-12/h1-6H2,(H2,9,10)(H,11,15)
InChIKeyZJHFXCMVYBEZSO-UHFFFAOYSA-N
XLogP-0.14
TPSA72.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione (CID 14180490) is 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione is Nc1n[nH]c(=S)n1CCN1CCOCC1.
What is the InChIKey of 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZJHFXCMVYBEZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c9-7-10-11-8(15)13(7)2-1-12-3-5-14-6-4-12/h1-6H2,(H2,9,10)(H,11,15).
What are the key properties of 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 229.31 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 14180490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).