2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione

C11H22N3S+ — CID 18721223

IUPAC2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCCCCCCCC[n+]1cn(C)[nH]c1=S
InChIInChI=1S/C11H21N3S/c1-3-4-5-6-7-8-9-14-10-13(2)12-11(14)15/h10H,3-9H2,1-2H3/p+1
InChIKeyDMJQZRMKNVQCQR-UHFFFAOYSA-O
MW228.38 g/mol
LogP2.73
Rot. Bonds7

About 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione

2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione (PubChem CID 18721223) has the molecular formula C11H22N3S+ and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione.

Molecular Properties

Compound Name2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione
PubChem CID18721223
Molecular FormulaC11H22N3S+
Molecular Weight228.38 g/mol
Exact Mass228.15
IUPAC Name2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCCCCCCCC[n+]1cn(C)[nH]c1=S
InChIInChI=1S/C11H21N3S/c1-3-4-5-6-7-8-9-14-10-13(2)12-11(14)15/h10H,3-9H2,1-2H3/p+1
InChIKeyDMJQZRMKNVQCQR-UHFFFAOYSA-O
XLogP2.73
TPSA24.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione?
The IUPAC name of 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione (CID 18721223) is 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione.
What is the SMILES notation for 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione?
The canonical SMILES for 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione is CCCCCCCC[n+]1cn(C)[nH]c1=S.
What is the InChIKey of 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione?
The InChIKey is DMJQZRMKNVQCQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21N3S/c1-3-4-5-6-7-8-9-14-10-13(2)12-11(14)15/h10H,3-9H2,1-2H3/p+1.
What are the key properties of 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione?
2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione has a molecular weight of 228.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-octyl-1H-1,2,4-triazol-4-ium-5-thione is sourced from PubChem (CID 18721223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).