4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione

C16H18N4S — CID 843614

IUPAC4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2CC)c2ccccc2n1
InChIInChI=1S/C16H18N4S/c1-3-7-11-10-13(12-8-5-6-9-14(12)17-11)15-18-19-16(21)20(15)4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyNPCZHRKMVUPFNJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.13
Rot. Bonds4

About 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843614) has the molecular formula C16H18N4S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843614
Molecular FormulaC16H18N4S
Molecular Weight298.41 g/mol
Exact Mass298.13
IUPAC Name4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2CC)c2ccccc2n1
InChIInChI=1S/C16H18N4S/c1-3-7-11-10-13(12-8-5-6-9-14(12)17-11)15-18-19-16(21)20(15)4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,21)
InChIKeyNPCZHRKMVUPFNJ-UHFFFAOYSA-N
XLogP4.13
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
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 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione (CID 843614) is 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione is CCCc1cc(-c2n[nH]c(=S)n2CC)c2ccccc2n1.
What is the InChIKey of 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NPCZHRKMVUPFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-7-11-10-13(12-8-5-6-9-14(12)17-11)15-18-19-16(21)20(15)4-2/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,21).
What are the key properties of 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 298.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-propylquinolin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).