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

C11H13N3S — CID 43831244

IUPAC5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(Cc2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C11H13N3S/c1-7-3-4-8(2)9(5-7)6-10-12-11(15)14-13-10/h3-5H,6H2,1-2H3,(H2,12,13,14,15)
InChIKeyBELHDBABOUZVBY-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.67
Rot. Bonds2

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

5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 43831244) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID43831244
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(Cc2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C11H13N3S/c1-7-3-4-8(2)9(5-7)6-10-12-11(15)14-13-10/h3-5H,6H2,1-2H3,(H2,12,13,14,15)
InChIKeyBELHDBABOUZVBY-UHFFFAOYSA-N
XLogP2.67
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 43831244) is 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is Cc1ccc(C)c(Cc2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is BELHDBABOUZVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-7-3-4-8(2)9(5-7)6-10-12-11(15)14-13-10/h3-5H,6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 219.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 43831244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).