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

C9H15N3OS — CID 130491757

IUPAC3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CCOCC1C
InChIInChI=1S/C9H15N3OS/c1-6-5-13-4-3-8(6)12-7(2)10-11-9(12)14/h6,8H,3-5H2,1-2H3,(H,11,14)
InChIKeyCYKBEFYPSLUNHX-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.85
Rot. Bonds1

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

3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 130491757) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID130491757
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CCOCC1C
InChIInChI=1S/C9H15N3OS/c1-6-5-13-4-3-8(6)12-7(2)10-11-9(12)14/h6,8H,3-5H2,1-2H3,(H,11,14)
InChIKeyCYKBEFYPSLUNHX-UHFFFAOYSA-N
XLogP1.85
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.85
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-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 63363375
3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole
CID 130491801
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione
CID 80720761
5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione
CID 114241137
3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione
CID 130679098
4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 63999957
3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)piperidin-2-one
CID 62093617
1-(3-methyloxan-4-yl)tetrazol-5-amine
CID 130491831
4-cyclopentyl-3-(oxetan-3-yl)-1H-1,2,4-triazole-5-thione
CID 165462872
4-cyclopropyl-3-(5-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 114826044
4-[(1R,2R)-2-methylcyclohexyl]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 2424062
5-[(3-methyloxan-4-yl)amino]-3H-1,3,4-thiadiazole-2-thione
CID 130491754

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione (CID 130491757) is 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1C1CCOCC1C.
What is the InChIKey of 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CYKBEFYPSLUNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6-5-13-4-3-8(6)12-7(2)10-11-9(12)14/h6,8H,3-5H2,1-2H3,(H,11,14).
What are the key properties of 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 213.31 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130491757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).