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

C9H10N4S — CID 2729445

IUPAC3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(N)n[nH]c2=S)cc1
InChIInChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)13-8(10)11-12-9(13)14/h2-5H,1H3,(H2,10,11)(H,12,14)
InChIKeyULVKRZRBEMODHS-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.82
Rot. Bonds1

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

3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2729445) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2729445
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(N)n[nH]c2=S)cc1
InChIInChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)13-8(10)11-12-9(13)14/h2-5H,1H3,(H2,10,11)(H,12,14)
InChIKeyULVKRZRBEMODHS-UHFFFAOYSA-N
XLogP1.82
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.82
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-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 2729445) is 3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(N)n[nH]c2=S)cc1.
What is the InChIKey of 3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ULVKRZRBEMODHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-6-2-4-7(5-3-6)13-8(10)11-12-9(13)14/h2-5H,1H3,(H2,10,11)(H,12,14).
What are the key properties of 3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2729445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).