5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C16H18N4S — CID 82448281

IUPAC5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1ccc2nc(C(C)C)cc(-c3nc(=S)[nH][nH]3)c2c1
InChIInChI=1S/C16H18N4S/c1-4-10-5-6-13-11(7-10)12(8-14(17-13)9(2)3)15-18-16(21)20-19-15/h5-9H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeyPDSHDIUQZBJQHR-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.37
Rot. Bonds3

About 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82448281) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82448281
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCCc1ccc2nc(C(C)C)cc(-c3nc(=S)[nH][nH]3)c2c1
InChIInChI=1S/C16H18N4S/c1-4-10-5-6-13-11(7-10)12(8-14(17-13)9(2)3)15-18-16(21)20-19-15/h5-9H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeyPDSHDIUQZBJQHR-UHFFFAOYSA-N
XLogP4.37
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 82448281) is 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione is CCc1ccc2nc(C(C)C)cc(-c3nc(=S)[nH][nH]3)c2c1.
What is the InChIKey of 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is PDSHDIUQZBJQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-4-10-5-6-13-11(7-10)12(8-14(17-13)9(2)3)15-18-16(21)20-19-15/h5-9H,4H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 298.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethyl-2-propan-2-ylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82448281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).