3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione

C9H17N3OS — CID 115389787

IUPAC3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C(C)(C)CO)n[nH]c1=S
InChIInChI=1S/C9H17N3OS/c1-4-5-12-7(9(2,3)6-13)10-11-8(12)14/h13H,4-6H2,1-3H3,(H,11,14)
InChIKeyJHKPKUDFOOBIBI-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.62
Rot. Bonds4

About 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389787) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389787
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C(C)(C)CO)n[nH]c1=S
InChIInChI=1S/C9H17N3OS/c1-4-5-12-7(9(2,3)6-13)10-11-8(12)14/h13H,4-6H2,1-3H3,(H,11,14)
InChIKeyJHKPKUDFOOBIBI-UHFFFAOYSA-N
XLogP1.62
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 115389711
3-(1,1-difluoropropyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 165462884
3-(2-methylbutan-2-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115391009
3-pentan-3-yl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389780
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-(1,1-difluoropropyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 165465980
3-(4-tert-butylpiperidin-1-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 62091285
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
3-(hydroxymethyl)-4-octyl-1H-1,2,4-triazole-5-thione
CID 115569080
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
3-(4-tert-butylthiadiazol-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 136967229
4-ethyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 22938392

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389787) is 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(C(C)(C)CO)n[nH]c1=S.
What is the InChIKey of 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JHKPKUDFOOBIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-4-5-12-7(9(2,3)6-13)10-11-8(12)14/h13H,4-6H2,1-3H3,(H,11,14).
What are the key properties of 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 215.32 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylpropan-2-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).