4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione

C8H14N4OS — CID 43645423

IUPAC4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C)CCO1
InChIInChI=1S/C8H14N4OS/c1-6-5-12(3-4-13-6)7-9-10-8(14)11(7)2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyDDJQTHFVEDVWLD-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.70
Rot. Bonds1

About 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione

4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43645423) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43645423
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C)CCO1
InChIInChI=1S/C8H14N4OS/c1-6-5-12(3-4-13-6)7-9-10-8(14)11(7)2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyDDJQTHFVEDVWLD-UHFFFAOYSA-N
XLogP0.70
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.70
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-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (CID 43645423) is 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is CC1CN(c2n[nH]c(=S)n2C)CCO1.
What is the InChIKey of 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DDJQTHFVEDVWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-6-5-12(3-4-13-6)7-9-10-8(14)11(7)2/h6H,3-5H2,1-2H3,(H,10,14).
What are the key properties of 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 214.29 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).