3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione

C10H12N4S — CID 64571738

IUPAC3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1-n1c(N)n[nH]c1=S
InChIInChI=1S/C10H12N4S/c1-6-4-3-5-7(2)8(6)14-9(11)12-13-10(14)15/h3-5H,1-2H3,(H2,11,12)(H,13,15)
InChIKeyOJNBTUJPLDEMNL-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.13
Rot. Bonds1

About 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64571738) has the molecular formula C10H12N4S and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID64571738
Molecular FormulaC10H12N4S
Molecular Weight220.30 g/mol
Exact Mass220.08
IUPAC Name3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1-n1c(N)n[nH]c1=S
InChIInChI=1S/C10H12N4S/c1-6-4-3-5-7(2)8(6)14-9(11)12-13-10(14)15/h3-5H,1-2H3,(H2,11,12)(H,13,15)
InChIKeyOJNBTUJPLDEMNL-UHFFFAOYSA-N
XLogP2.13
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione (CID 64571738) is 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(C)c1-n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OJNBTUJPLDEMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4S/c1-6-4-3-5-7(2)8(6)14-9(11)12-13-10(14)15/h3-5H,1-2H3,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 220.30 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,6-dimethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).