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

C8H9N5S — CID 10998218

IUPAC4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1ccc(-c2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C8H9N5S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,9-10H2,(H,12,14)
InChIKeyZUVLNGBKPZVVNO-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.90
Rot. Bonds1

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

4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 10998218) has the molecular formula C8H9N5S and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID10998218
Molecular FormulaC8H9N5S
Molecular Weight207.26 g/mol
Exact Mass207.06
IUPAC Name4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione
SMILESNc1ccc(-c2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C8H9N5S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,9-10H2,(H,12,14)
InChIKeyZUVLNGBKPZVVNO-UHFFFAOYSA-N
XLogP0.90
TPSA85.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione (CID 10998218) is 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione is Nc1ccc(-c2n[nH]c(=S)n2N)cc1.
What is the InChIKey of 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZUVLNGBKPZVVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,9-10H2,(H,12,14).
What are the key properties of 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 207.26 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-aminophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10998218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).