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

C25H26F3N7S — CID 44513659

IUPAC3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESNCCN1CCN(c2c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C25H26F3N7S/c26-25(27,28)20-8-4-7-18-21(20)30-15-19(22(18)34-13-11-33(10-9-29)12-14-34)23-31-32-24(36)35(23)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16,29H2,(H,32,36)
InChIKeyWLKHISOTYZUYJR-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.30
Rot. Bonds6

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

3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione (PubChem CID 44513659) has the molecular formula C25H26F3N7S and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione
PubChem CID44513659
Molecular FormulaC25H26F3N7S
Molecular Weight513.59 g/mol
Exact Mass513.19
IUPAC Name3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione
SMILESNCCN1CCN(c2c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1
InChIInChI=1S/C25H26F3N7S/c26-25(27,28)20-8-4-7-18-21(20)30-15-19(22(18)34-13-11-33(10-9-29)12-14-34)23-31-32-24(36)35(23)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16,29H2,(H,32,36)
InChIKeyWLKHISOTYZUYJR-UHFFFAOYSA-N
XLogP4.30
TPSA79.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione (CID 44513659) is 3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione is NCCN1CCN(c2c(-c3n[nH]c(=S)n3Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)CC1.
What is the InChIKey of 3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WLKHISOTYZUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7S/c26-25(27,28)20-8-4-7-18-21(20)30-15-19(22(18)34-13-11-33(10-9-29)12-14-34)23-31-32-24(36)35(23)16-17-5-2-1-3-6-17/h1-8,15H,9-14,16,29H2,(H,32,36).
What are the key properties of 3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione?
3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione has a molecular weight of 513.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-aminoethyl)piperazin-1-yl]-8-(trifluoromethyl)quinolin-3-yl]-4-benzyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).