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

C8H13N3OS — CID 63363375

IUPAC3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CCCOC1
InChIInChI=1S/C8H13N3OS/c1-6-9-10-8(13)11(6)7-3-2-4-12-5-7/h7H,2-5H2,1H3,(H,10,13)
InChIKeyARPVDIJQUPFHOG-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.60
Rot. Bonds1

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

3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 63363375) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID63363375
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CCCOC1
InChIInChI=1S/C8H13N3OS/c1-6-9-10-8(13)11(6)7-3-2-4-12-5-7/h7H,2-5H2,1H3,(H,10,13)
InChIKeyARPVDIJQUPFHOG-UHFFFAOYSA-N
XLogP1.60
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione
CID 130491757
3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione
CID 130679098
4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole
CID 130138840
4-cyclopentyl-3-(oxetan-3-yl)-1H-1,2,4-triazole-5-thione
CID 165462872
4-methyl-3-[methyl(oxan-3-ylmethyl)amino]-1H-1,2,4-triazole-5-thione
CID 63711404
4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 115389677
1-methyl-6-(oxan-3-yl)-3-propyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79300660
ethyl 5-methyl-4-(oxan-3-yl)-1,2,4-triazole-3-carboxylate
CID 83232663
3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one
CID 62093617
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione
CID 80720761
3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389937
5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione
CID 113316106

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione (CID 63363375) is 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1C1CCCOC1.
What is the InChIKey of 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ARPVDIJQUPFHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-6-9-10-8(13)11(6)7-3-2-4-12-5-7/h7H,2-5H2,1H3,(H,10,13).
What are the key properties of 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 199.28 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63363375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).