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

C7H11N3OS — CID 82728411

IUPAC4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1OCCC1n1cn[nH]c1=S
InChIInChI=1S/C7H11N3OS/c1-5-6(2-3-11-5)10-4-8-9-7(10)12/h4-6H,2-3H2,1H3,(H,9,12)
InChIKeyRCOSQOUXNZQIPI-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.29
Rot. Bonds1

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

4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 82728411) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID82728411
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1OCCC1n1cn[nH]c1=S
InChIInChI=1S/C7H11N3OS/c1-5-6(2-3-11-5)10-4-8-9-7(10)12/h4-6H,2-3H2,1H3,(H,9,12)
InChIKeyRCOSQOUXNZQIPI-UHFFFAOYSA-N
XLogP1.29
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione (CID 82728411) is 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione is CC1OCCC1n1cn[nH]c1=S.
What is the InChIKey of 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RCOSQOUXNZQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-5-6(2-3-11-5)10-4-8-9-7(10)12/h4-6H,2-3H2,1H3,(H,9,12).
What are the key properties of 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione?
4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 185.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).