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

C11H13N3S — CID 104601938

IUPAC5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(-c2nc(=S)n(C)[nH]2)c1
InChIInChI=1S/C11H13N3S/c1-7-4-5-8(2)9(6-7)10-12-11(15)14(3)13-10/h4-6H,1-3H3,(H,12,13,15)
InChIKeyBZHBTERBQFJPCS-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.76
Rot. Bonds1

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

5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104601938) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104601938
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(-c2nc(=S)n(C)[nH]2)c1
InChIInChI=1S/C11H13N3S/c1-7-4-5-8(2)9(6-7)10-12-11(15)14(3)13-10/h4-6H,1-3H3,(H,12,13,15)
InChIKeyBZHBTERBQFJPCS-UHFFFAOYSA-N
XLogP2.76
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethylphenyl)methyl]-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601805
5-(5-bromo-2-chlorophenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104602057
5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 136674878
2-methyl-5-(5-methylfuran-3-yl)-1H-1,2,4-triazole-3-thione
CID 114821586
5-(2,5-dimethylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 98079127
2-(2,5-dimethylphenyl)-5-methyl-1H-imidazole
CID 151776982
2-(2,5-dimethylphenyl)-1H-imidazole
CID 55253579
4-chloro-2-(2,5-dimethylphenyl)-1H-benzimidazole
CID 64723918
2-(2,5-dimethylphenyl)-4,6-difluoro-1H-benzimidazole
CID 81463007
2-(2,5-dimethylphenyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821345
2-(2,5-dimethylphenyl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62203821
2-(2,5-dimethylphenyl)-6-methoxy-1H-benzimidazole
CID 65017877

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104601938) is 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is Cc1ccc(C)c(-c2nc(=S)n(C)[nH]2)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is BZHBTERBQFJPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-7-4-5-8(2)9(6-7)10-12-11(15)14(3)13-10/h4-6H,1-3H3,(H,12,13,15).
What are the key properties of 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 219.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).