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

C23H24N4S — CID 7026725

IUPAC3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCC[C@@H](C)c1ccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)cc1
InChIInChI=1S/C23H24N4S/c1-4-15(3)16-10-12-17(13-11-16)21-14-19(18-8-6-7-9-20(18)24-21)22-25-26-23(28)27(22)5-2/h6-15H,4-5H2,1-3H3,(H,26,28)/t15-/m1/s1
InChIKeyZPTOPERBFPTBNP-OAHLLOKOSA-N
MW388.54 g/mol
LogP6.36
Rot. Bonds5

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

3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 7026725) has the molecular formula C23H24N4S and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID7026725
Molecular FormulaC23H24N4S
Molecular Weight388.54 g/mol
Exact Mass388.17
IUPAC Name3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCC[C@@H](C)c1ccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)cc1
InChIInChI=1S/C23H24N4S/c1-4-15(3)16-10-12-17(13-11-16)21-14-19(18-8-6-7-9-20(18)24-21)22-25-26-23(28)27(22)5-2/h6-15H,4-5H2,1-3H3,(H,26,28)/t15-/m1/s1
InChIKeyZPTOPERBFPTBNP-OAHLLOKOSA-N
XLogP6.36
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.54
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 7026725) is 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is CC[C@@H](C)c1ccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)cc1.
What is the InChIKey of 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZPTOPERBFPTBNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N4S/c1-4-15(3)16-10-12-17(13-11-16)21-14-19(18-8-6-7-9-20(18)24-21)22-25-26-23(28)27(22)5-2/h6-15H,4-5H2,1-3H3,(H,26,28)/t15-/m1/s1.
What are the key properties of 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 388.54 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7026725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).