3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C15H19N3OS — CID 115391444

IUPAC3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCC2CCCCO2)n1-c1ccccc1
InChIInChI=1S/C15H19N3OS/c20-15-17-16-14(10-9-13-8-4-5-11-19-13)18(15)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,20)
InChIKeyIRVOHJRDUNLDLP-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.43
Rot. Bonds4

About 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391444) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391444
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCC2CCCCO2)n1-c1ccccc1
InChIInChI=1S/C15H19N3OS/c20-15-17-16-14(10-9-13-8-4-5-11-19-13)18(15)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,20)
InChIKeyIRVOHJRDUNLDLP-UHFFFAOYSA-N
XLogP3.43
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(oxan-2-yl)ethyl]-4-phenyl-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

Related Compounds

3-(oxolan-2-ylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11299966
4-amino-3-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 63952162
3-[2-(oxolan-2-yl)ethyl]-4-phenyl-1,2,4-triazole
CID 115393361
4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione
CID 57402360
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
4-(oxan-2-ylmethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55014299
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide
CID 102560928
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 96580253
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391332

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391444) is 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCC2CCCCO2)n1-c1ccccc1.
What is the InChIKey of 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IRVOHJRDUNLDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c20-15-17-16-14(10-9-13-8-4-5-11-19-13)18(15)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,20).
What are the key properties of 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-2-yl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).