4-octan-4-yl-1H-1,2,4-triazole-5-thione

C10H19N3S — CID 106019341

IUPAC4-octan-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCC(CCC)n1cn[nH]c1=S
InChIInChI=1S/C10H19N3S/c1-3-5-7-9(6-4-2)13-8-11-12-10(13)14/h8-9H,3-7H2,1-2H3,(H,12,14)
InChIKeyXAFWZVMPFGOKCS-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.47
Rot. Bonds6

About 4-octan-4-yl-1H-1,2,4-triazole-5-thione

4-octan-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 106019341) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 4-octan-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-octan-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID106019341
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name4-octan-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCCCC(CCC)n1cn[nH]c1=S
InChIInChI=1S/C10H19N3S/c1-3-5-7-9(6-4-2)13-8-11-12-10(13)14/h8-9H,3-7H2,1-2H3,(H,12,14)
InChIKeyXAFWZVMPFGOKCS-UHFFFAOYSA-N
XLogP3.47
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-octan-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-octan-4-yl-1H-1,2,4-triazole-5-thione (CID 106019341) is 4-octan-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-octan-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-octan-4-yl-1H-1,2,4-triazole-5-thione is CCCCC(CCC)n1cn[nH]c1=S.
What is the InChIKey of 4-octan-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is XAFWZVMPFGOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-3-5-7-9(6-4-2)13-8-11-12-10(13)14/h8-9H,3-7H2,1-2H3,(H,12,14).
What are the key properties of 4-octan-4-yl-1H-1,2,4-triazole-5-thione?
4-octan-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 213.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octan-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106019341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).