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

C11H14N4OS — CID 4187752

IUPAC4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2N)cc1C
InChIInChI=1S/C11H14N4OS/c1-7-3-4-9(5-8(7)2)16-6-10-13-14-11(17)15(10)12/h3-5H,6,12H2,1-2H3,(H,14,17)
InChIKeyZIJJGGQWLOJEJS-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.85
Rot. Bonds3

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

4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4187752) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID4187752
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2N)cc1C
InChIInChI=1S/C11H14N4OS/c1-7-3-4-9(5-8(7)2)16-6-10-13-14-11(17)15(10)12/h3-5H,6,12H2,1-2H3,(H,14,17)
InChIKeyZIJJGGQWLOJEJS-UHFFFAOYSA-N
XLogP1.85
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 4187752) is 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(OCc2n[nH]c(=S)n2N)cc1C.
What is the InChIKey of 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZIJJGGQWLOJEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7-3-4-9(5-8(7)2)16-6-10-13-14-11(17)15(10)12/h3-5H,6,12H2,1-2H3,(H,14,17).
What are the key properties of 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 250.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3,4-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4187752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).