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

C10H17N3O2S — CID 27450760

IUPAC3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(O)c1n[nH]c(=S)n1C[C@@H]1CCCO1
InChIInChI=1S/C10H17N3O2S/c1-10(2,14)8-11-12-9(16)13(8)6-7-4-3-5-15-7/h7,14H,3-6H2,1-2H3,(H,12,16)/t7-/m0/s1
InChIKeyNBJMILBCBFLMJT-ZETCQYMHSA-N
MW243.33 g/mol
LogP1.35
Rot. Bonds3

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

3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 27450760) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID27450760
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(O)c1n[nH]c(=S)n1C[C@@H]1CCCO1
InChIInChI=1S/C10H17N3O2S/c1-10(2,14)8-11-12-9(16)13(8)6-7-4-3-5-15-7/h7,14H,3-6H2,1-2H3,(H,12,16)/t7-/m0/s1
InChIKeyNBJMILBCBFLMJT-ZETCQYMHSA-N
XLogP1.35
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-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-(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-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601456
3-(5-ethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40514820
3-(furan-2-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17285058
3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17379196
3-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7026039
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
4-(oxolan-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 45158214
3-[(3,4-dimethoxyphenyl)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27518149
3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27492712

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 27450760) is 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is CC(C)(O)c1n[nH]c(=S)n1C[C@@H]1CCCO1.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NBJMILBCBFLMJT-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-10(2,14)8-11-12-9(16)13(8)6-7-4-3-5-15-7/h7,14H,3-6H2,1-2H3,(H,12,16)/t7-/m0/s1.
What are the key properties of 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 243.33 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27450760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).