2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione

C17H26N3S+ — CID 18721225

IUPAC2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCCCCCCCC[n+]1c(-c2ccccc2)n(C)[nH]c1=S
InChIInChI=1S/C17H25N3S/c1-3-4-5-6-7-11-14-20-16(19(2)18-17(20)21)15-12-9-8-10-13-15/h8-10,12-13H,3-7,11,14H2,1-2H3/p+1
InChIKeyWDOZCVCDQMSVMN-UHFFFAOYSA-O
MW304.48 g/mol
LogP4.40
Rot. Bonds8

About 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione

2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione (PubChem CID 18721225) has the molecular formula C17H26N3S+ and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione.

Molecular Properties

Compound Name2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione
PubChem CID18721225
Molecular FormulaC17H26N3S+
Molecular Weight304.48 g/mol
Exact Mass304.18
IUPAC Name2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione
SMILESCCCCCCCC[n+]1c(-c2ccccc2)n(C)[nH]c1=S
InChIInChI=1S/C17H25N3S/c1-3-4-5-6-7-11-14-20-16(19(2)18-17(20)21)15-12-9-8-10-13-15/h8-10,12-13H,3-7,11,14H2,1-2H3/p+1
InChIKeyWDOZCVCDQMSVMN-UHFFFAOYSA-O
XLogP4.40
TPSA24.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.40
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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Related Compounds

4-butyl-2,3-dimethyl-1H-1,2,4-triazol-4-ium-5-thione
CID 14849506
1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-decyl-2-phenyl-3-tridecylimidazol-3-ium
CID 87811425
1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
CID 87811205
1-heptyl-3-nonyl-2-phenylimidazol-1-ium
CID 87811198
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
1,1'-biphenyl;hexadecane
CID 173308514
1-heptyl-2,3,5,6-tetraphenylpyridin-1-ium
CID 3734324
1-heptyl-2,3-diphenylimidazol-1-ium
CID 87809749
1,2-diphenyl-3-tetradecylimidazol-3-ium
CID 87806578
1-nonadecyl-2,3-diphenylimidazol-1-ium
CID 87810380
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione?
The IUPAC name of 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione (CID 18721225) is 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione.
What is the SMILES notation for 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione?
The canonical SMILES for 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione is CCCCCCCC[n+]1c(-c2ccccc2)n(C)[nH]c1=S.
What is the InChIKey of 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione?
The InChIKey is WDOZCVCDQMSVMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3S/c1-3-4-5-6-7-11-14-20-16(19(2)18-17(20)21)15-12-9-8-10-13-15/h8-10,12-13H,3-7,11,14H2,1-2H3/p+1.
What are the key properties of 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione?
2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione has a molecular weight of 304.48 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-octyl-3-phenyl-1H-1,2,4-triazol-4-ium-5-thione is sourced from PubChem (CID 18721225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).