3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione

C9H9ClN4S — CID 64571300

IUPAC3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(N)n[nH]c2=S)cc1Cl
InChIInChI=1S/C9H9ClN4S/c1-5-2-3-6(4-7(5)10)14-8(11)12-13-9(14)15/h2-4H,1H3,(H2,11,12)(H,13,15)
InChIKeyNBXOITKGKPYBPU-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.47
Rot. Bonds1

About 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione

3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64571300) has the molecular formula C9H9ClN4S and a molecular weight of 240.72 g/mol. Its IUPAC name is 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID64571300
Molecular FormulaC9H9ClN4S
Molecular Weight240.72 g/mol
Exact Mass240.02
IUPAC Name3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(N)n[nH]c2=S)cc1Cl
InChIInChI=1S/C9H9ClN4S/c1-5-2-3-6(4-7(5)10)14-8(11)12-13-9(14)15/h2-4H,1H3,(H2,11,12)(H,13,15)
InChIKeyNBXOITKGKPYBPU-UHFFFAOYSA-N
XLogP2.47
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.47
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-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 64571300) is 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(N)n[nH]c2=S)cc1Cl.
What is the InChIKey of 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NBXOITKGKPYBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S/c1-5-2-3-6(4-7(5)10)14-8(11)12-13-9(14)15/h2-4H,1H3,(H2,11,12)(H,13,15).
What are the key properties of 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 240.72 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).