3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

C9H17N3OS — CID 17379241

IUPAC3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(CC(C)O)n[nH]c1=S
InChIInChI=1S/C9H17N3OS/c1-6(2)5-12-8(4-7(3)13)10-11-9(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14)
InChIKeyHYKJKJHECJKGRH-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.52
Rot. Bonds4

About 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione

3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17379241) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID17379241
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)Cn1c(CC(C)O)n[nH]c1=S
InChIInChI=1S/C9H17N3OS/c1-6(2)5-12-8(4-7(3)13)10-11-9(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14)
InChIKeyHYKJKJHECJKGRH-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione (CID 17379241) is 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is CC(C)Cn1c(CC(C)O)n[nH]c1=S.
What is the InChIKey of 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HYKJKJHECJKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-6(2)5-12-8(4-7(3)13)10-11-9(12)14/h6-7,13H,4-5H2,1-3H3,(H,11,14).
What are the key properties of 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione?
3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 215.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17379241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).