3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione

C24H24F3N5S — CID 44513661

IUPAC3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CCNc1c(-c2n[nH]c(=S)n2-c2ccccc2)cnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C24H24F3N5S/c1-23(2,3)12-13-28-19-16-10-7-11-18(24(25,26)27)20(16)29-14-17(19)21-30-31-22(33)32(21)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,28,29)(H,31,33)
InChIKeyWVNGKEZRUIHXGY-UHFFFAOYSA-N
MW471.55 g/mol
LogP7.01
Rot. Bonds5

About 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 44513661) has the molecular formula C24H24F3N5S and a molecular weight of 471.55 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID44513661
Molecular FormulaC24H24F3N5S
Molecular Weight471.55 g/mol
Exact Mass471.17
IUPAC Name3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CCNc1c(-c2n[nH]c(=S)n2-c2ccccc2)cnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C24H24F3N5S/c1-23(2,3)12-13-28-19-16-10-7-11-18(24(25,26)27)20(16)29-14-17(19)21-30-31-22(33)32(21)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,28,29)(H,31,33)
InChIKeyWVNGKEZRUIHXGY-UHFFFAOYSA-N
XLogP7.01
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 57.01
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 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 44513661) is 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is CC(C)(C)CCNc1c(-c2n[nH]c(=S)n2-c2ccccc2)cnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WVNGKEZRUIHXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5S/c1-23(2,3)12-13-28-19-16-10-7-11-18(24(25,26)27)20(16)29-14-17(19)21-30-31-22(33)32(21)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,28,29)(H,31,33).
What are the key properties of 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 471.55 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).