4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

C23H26N4S — CID 16761529

IUPAC4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(n1c(-c2ccc3ccccc3n2)n[nH]c1=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N4S/c1-14(23-11-15-8-16(12-23)10-17(9-15)13-23)27-21(25-26-22(27)28)20-7-6-18-4-2-3-5-19(18)24-20/h2-7,14-17H,8-13H2,1H3,(H,26,28)
InChIKeyIEEXBARNBNSFKA-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.93
Rot. Bonds3

About 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione

4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16761529) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID16761529
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(n1c(-c2ccc3ccccc3n2)n[nH]c1=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N4S/c1-14(23-11-15-8-16(12-23)10-17(9-15)13-23)27-21(25-26-22(27)28)20-7-6-18-4-2-3-5-19(18)24-20/h2-7,14-17H,8-13H2,1H3,(H,26,28)
InChIKeyIEEXBARNBNSFKA-UHFFFAOYSA-N
XLogP5.93
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.93
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-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 16761529) is 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is CC(n1c(-c2ccc3ccccc3n2)n[nH]c1=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IEEXBARNBNSFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c1-14(23-11-15-8-16(12-23)10-17(9-15)13-23)27-21(25-26-22(27)28)20-7-6-18-4-2-3-5-19(18)24-20/h2-7,14-17H,8-13H2,1H3,(H,26,28).
What are the key properties of 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 390.56 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-adamantyl)ethyl]-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16761529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).