3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H20N4OS — CID 61430477

IUPAC3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CCOCC2(C)C)n[nH]c1=S
InChIInChI=1S/C11H20N4OS/c1-8(2)15-9(12-13-10(15)17)14-5-6-16-7-11(14,3)4/h8H,5-7H2,1-4H3,(H,13,17)
InChIKeyLILVNSCCYVJNBE-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.14
Rot. Bonds2

About 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 61430477) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID61430477
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CCOCC2(C)C)n[nH]c1=S
InChIInChI=1S/C11H20N4OS/c1-8(2)15-9(12-13-10(15)17)14-5-6-16-7-11(14,3)4/h8H,5-7H2,1-4H3,(H,13,17)
InChIKeyLILVNSCCYVJNBE-UHFFFAOYSA-N
XLogP2.14
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 61430477) is 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N2CCOCC2(C)C)n[nH]c1=S.
What is the InChIKey of 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LILVNSCCYVJNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-8(2)15-9(12-13-10(15)17)14-5-6-16-7-11(14,3)4/h8H,5-7H2,1-4H3,(H,13,17).
What are the key properties of 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 256.37 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylmorpholin-4-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61430477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).