4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione

C11H9N5S — CID 62876398

IUPAC4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cccc3ncccc23)n[nH]c1=S
InChIInChI=1S/C11H9N5S/c12-16-10(14-15-11(16)17)8-3-1-5-9-7(8)4-2-6-13-9/h1-6H,12H2,(H,15,17)
InChIKeyWDGHZGMWMVFQRE-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.87
Rot. Bonds1

About 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione

4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62876398) has the molecular formula C11H9N5S and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione
PubChem CID62876398
Molecular FormulaC11H9N5S
Molecular Weight243.30 g/mol
Exact Mass243.06
IUPAC Name4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cccc3ncccc23)n[nH]c1=S
InChIInChI=1S/C11H9N5S/c12-16-10(14-15-11(16)17)8-3-1-5-9-7(8)4-2-6-13-9/h1-6H,12H2,(H,15,17)
InChIKeyWDGHZGMWMVFQRE-UHFFFAOYSA-N
XLogP1.87
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione (CID 62876398) is 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione is Nn1c(-c2cccc3ncccc23)n[nH]c1=S.
What is the InChIKey of 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WDGHZGMWMVFQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5S/c12-16-10(14-15-11(16)17)8-3-1-5-9-7(8)4-2-6-13-9/h1-6H,12H2,(H,15,17).
What are the key properties of 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione?
4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 243.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62876398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).