5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione

C12H15N3S — CID 104601805

IUPAC5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(Cc2nc(=S)n(C)[nH]2)c1
InChIInChI=1S/C12H15N3S/c1-8-4-5-9(2)10(6-8)7-11-13-12(16)15(3)14-11/h4-6H,7H2,1-3H3,(H,13,14,16)
InChIKeyGRVOOJZUKMKVAA-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.69
Rot. Bonds2

About 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione

5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104601805) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104601805
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(Cc2nc(=S)n(C)[nH]2)c1
InChIInChI=1S/C12H15N3S/c1-8-4-5-9(2)10(6-8)7-11-13-12(16)15(3)14-11/h4-6H,7H2,1-3H3,(H,13,14,16)
InChIKeyGRVOOJZUKMKVAA-UHFFFAOYSA-N
XLogP2.69
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 43831244
5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601938
2-methyl-5-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-3-thione
CID 104602117
2-[(2,5-dimethylphenyl)methyl]-1H-benzimidazole
CID 62537868
2-[(2,5-dimethylphenyl)methyl]-4,5-difluoro-1H-benzimidazole
CID 115911936
5-bromo-2-[(2,5-dimethylphenyl)methyl]-6-fluoro-1H-benzimidazole
CID 79631232
1,3-bis[(2,5-dimethylphenyl)methyl]-2,5-dimethylbenzene
CID 20734489
[4-tert-butyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396537
[5-[(2,5-dimethylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396870
2-[(2,5-dimethylphenyl)methyl]naphthalene
CID 101429734
4-tert-butyl-3-[(2,5-dimethylphenyl)methyl]-1,2,4-triazole
CID 113301221
3-[5-[(2,5-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82484054

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione (CID 104601805) is 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione is Cc1ccc(C)c(Cc2nc(=S)n(C)[nH]2)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is GRVOOJZUKMKVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-8-4-5-9(2)10(6-8)7-11-13-12(16)15(3)14-11/h4-6H,7H2,1-3H3,(H,13,14,16).
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione?
5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 233.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).