2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione

C7H12N4OS — CID 86126780

IUPAC2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
SMILESS=c1nc[nH]n1CN1CCOCC1
InChIInChI=1S/C7H12N4OS/c13-7-8-5-9-11(7)6-10-1-3-12-4-2-10/h5H,1-4,6H2,(H,8,9,13)
InChIKeyLHKGNHIJHPUYSB-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.23
Rot. Bonds2

About 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione

2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione (PubChem CID 86126780) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
PubChem CID86126780
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
SMILESS=c1nc[nH]n1CN1CCOCC1
InChIInChI=1S/C7H12N4OS/c13-7-8-5-9-11(7)6-10-1-3-12-4-2-10/h5H,1-4,6H2,(H,8,9,13)
InChIKeyLHKGNHIJHPUYSB-UHFFFAOYSA-N
XLogP0.23
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
CID 13651495
4-(1,3-Dihydro-1,2,4-triazol-2-ylmethyl)morpholine
CID 152660691
4-(2-Methyl-1,5-dihydro-1,2,4-triazol-5-yl)morpholine
CID 154523304

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione (CID 86126780) is 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione is S=c1nc[nH]n1CN1CCOCC1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is LHKGNHIJHPUYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c13-7-8-5-9-11(7)6-10-1-3-12-4-2-10/h5H,1-4,6H2,(H,8,9,13).
What are the key properties of 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 200.27 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 86126780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).