3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione

C9H13N3OS — CID 80720761

IUPAC3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CC2CCC1O2
InChIInChI=1S/C9H13N3OS/c1-5-10-11-9(14)12(5)7-4-6-2-3-8(7)13-6/h6-8H,2-4H2,1H3,(H,11,14)
InChIKeyBEBNAFOPVOLSIA-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.74
Rot. Bonds1

About 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione

3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 80720761) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID80720761
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CC2CCC1O2
InChIInChI=1S/C9H13N3OS/c1-5-10-11-9(14)12(5)7-4-6-2-3-8(7)13-6/h6-8H,2-4H2,1H3,(H,11,14)
InChIKeyBEBNAFOPVOLSIA-UHFFFAOYSA-N
XLogP1.74
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione (CID 80720761) is 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1C1CC2CCC1O2.
What is the InChIKey of 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BEBNAFOPVOLSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-5-10-11-9(14)12(5)7-4-6-2-3-8(7)13-6/h6-8H,2-4H2,1H3,(H,11,14).
What are the key properties of 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 80720761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).