4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione

C7H12N4OS — CID 16768372

IUPAC4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C7H12N4OS/c1-10-6(8-9-7(10)13)11-2-4-12-5-3-11/h2-5H2,1H3,(H,9,13)
InChIKeyYXGMOJMATVVZCN-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.31
Rot. Bonds1

About 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione

4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16768372) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID16768372
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCn1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C7H12N4OS/c1-10-6(8-9-7(10)13)11-2-4-12-5-3-11/h2-5H2,1H3,(H,9,13)
InChIKeyYXGMOJMATVVZCN-UHFFFAOYSA-N
XLogP0.31
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione (CID 16768372) is 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione is Cn1c(N2CCOCC2)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YXGMOJMATVVZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-10-6(8-9-7(10)13)11-2-4-12-5-3-11/h2-5H2,1H3,(H,9,13).
What are the key properties of 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 200.27 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).