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

C10H17N3OS — CID 115389937

IUPAC3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C2CCCOC2)n[nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-2-5-13-9(11-12-10(13)15)8-4-3-6-14-7-8/h8H,2-7H2,1H3,(H,12,15)
InChIKeyHWZGKQKTFYHVGV-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.24
Rot. Bonds3

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

3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389937) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389937
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C2CCCOC2)n[nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-2-5-13-9(11-12-10(13)15)8-4-3-6-14-7-8/h8H,2-7H2,1H3,(H,12,15)
InChIKeyHWZGKQKTFYHVGV-UHFFFAOYSA-N
XLogP2.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
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-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389937) is 3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(C2CCCOC2)n[nH]c1=S.
What is the InChIKey of 3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HWZGKQKTFYHVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-2-5-13-9(11-12-10(13)15)8-4-3-6-14-7-8/h8H,2-7H2,1H3,(H,12,15).
What are the key properties of 3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 227.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).