4-anilino-3-methyl-1H-1,2,4-triazole-5-thione

C9H10N4S — CID 10954722

IUPAC4-anilino-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1Nc1ccccc1
InChIInChI=1S/C9H10N4S/c1-7-10-11-9(14)13(7)12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,11,14)
InChIKeyASLBUCFXLIUBDG-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.12
Rot. Bonds2

About 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione

4-anilino-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 10954722) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-anilino-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID10954722
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name4-anilino-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1Nc1ccccc1
InChIInChI=1S/C9H10N4S/c1-7-10-11-9(14)13(7)12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,11,14)
InChIKeyASLBUCFXLIUBDG-UHFFFAOYSA-N
XLogP2.12
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione (CID 10954722) is 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1Nc1ccccc1.
What is the InChIKey of 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ASLBUCFXLIUBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-7-10-11-9(14)13(7)12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,11,14).
What are the key properties of 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione?
4-anilino-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10954722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).