4-undecyl-1H-1,2,4-triazole-5-thione

C13H25N3S — CID 23459261

IUPAC4-undecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCn1cn[nH]c1=S
InChIInChI=1S/C13H25N3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-15-13(16)17/h12H,2-11H2,1H3,(H,15,17)
InChIKeyCVMNQGMSMGKNEO-UHFFFAOYSA-N
MW255.43 g/mol
LogP4.47
Rot. Bonds10

About 4-undecyl-1H-1,2,4-triazole-5-thione

4-undecyl-1H-1,2,4-triazole-5-thione (PubChem CID 23459261) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 4-undecyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-undecyl-1H-1,2,4-triazole-5-thione
PubChem CID23459261
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name4-undecyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCCCn1cn[nH]c1=S
InChIInChI=1S/C13H25N3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-15-13(16)17/h12H,2-11H2,1H3,(H,15,17)
InChIKeyCVMNQGMSMGKNEO-UHFFFAOYSA-N
XLogP4.47
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-undecyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-undecyl-1H-1,2,4-triazole-5-thione (CID 23459261) is 4-undecyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-undecyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-undecyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCCCn1cn[nH]c1=S.
What is the InChIKey of 4-undecyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CVMNQGMSMGKNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-15-13(16)17/h12H,2-11H2,1H3,(H,15,17).
What are the key properties of 4-undecyl-1H-1,2,4-triazole-5-thione?
4-undecyl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.43 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-undecyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23459261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).