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

C25H26F3N5S — CID 44513657

IUPAC4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CCNc1c(-c2n[nH]c(=S)n2Cc2ccccc2)cnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C25H26F3N5S/c1-24(2,3)12-13-29-20-17-10-7-11-19(25(26,27)28)21(17)30-14-18(20)22-31-32-23(34)33(22)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,29,30)(H,32,34)
InChIKeyKBYMMRLFHUSQMR-UHFFFAOYSA-N
MW485.58 g/mol
LogP7.07
Rot. Bonds6

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

4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 44513657) has the molecular formula C25H26F3N5S and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID44513657
Molecular FormulaC25H26F3N5S
Molecular Weight485.58 g/mol
Exact Mass485.19
IUPAC Name4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)CCNc1c(-c2n[nH]c(=S)n2Cc2ccccc2)cnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C25H26F3N5S/c1-24(2,3)12-13-29-20-17-10-7-11-19(25(26,27)28)21(17)30-14-18(20)22-31-32-23(34)33(22)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,29,30)(H,32,34)
InChIKeyKBYMMRLFHUSQMR-UHFFFAOYSA-N
XLogP7.07
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 57.07
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 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione (CID 44513657) is 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione is CC(C)(C)CCNc1c(-c2n[nH]c(=S)n2Cc2ccccc2)cnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KBYMMRLFHUSQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5S/c1-24(2,3)12-13-29-20-17-10-7-11-19(25(26,27)28)21(17)30-14-18(20)22-31-32-23(34)33(22)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,29,30)(H,32,34).
What are the key properties of 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 485.58 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).