3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

C13H17N3OS2 — CID 40601456

IUPAC3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1scc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)c1C
InChIInChI=1S/C13H17N3OS2/c1-8-9(2)19-7-11(8)12-14-15-13(18)16(12)6-10-4-3-5-17-10/h7,10H,3-6H2,1-2H3,(H,15,18)/t10-/m1/s1
InChIKeyPZOAFYMMLBIWDS-SNVBAGLBSA-N
MW295.43 g/mol
LogP3.47
Rot. Bonds3

About 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 40601456) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID40601456
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1scc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)c1C
InChIInChI=1S/C13H17N3OS2/c1-8-9(2)19-7-11(8)12-14-15-13(18)16(12)6-10-4-3-5-17-10/h7,10H,3-6H2,1-2H3,(H,15,18)/t10-/m1/s1
InChIKeyPZOAFYMMLBIWDS-SNVBAGLBSA-N
XLogP3.47
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

4-(oxolan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 45158214
3-(5-ethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40514820
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
3-(1-methylpyrazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017057
3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17285058
4-(oxan-2-ylmethyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55014299
3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27492712
3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27450760
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 51391247
3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7026039
3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601156

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 40601456) is 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is Cc1scc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)c1C.
What is the InChIKey of 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PZOAFYMMLBIWDS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-8-9(2)19-7-11(8)12-14-15-13(18)16(12)6-10-4-3-5-17-10/h7,10H,3-6H2,1-2H3,(H,15,18)/t10-/m1/s1.
What are the key properties of 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 295.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40601456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).