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

C24H22F3N5S — CID 44513660

IUPAC3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(NC3CCCCC3)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12
InChIInChI=1S/C24H22F3N5S/c25-24(26,27)19-13-7-12-17-20(29-15-8-3-1-4-9-15)18(14-28-21(17)19)22-30-31-23(33)32(22)16-10-5-2-6-11-16/h2,5-7,10-15H,1,3-4,8-9H2,(H,28,29)(H,31,33)
InChIKeyHKRWITUQRFQVSA-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.91
Rot. Bonds4

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

3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 44513660) has the molecular formula C24H22F3N5S and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID44513660
Molecular FormulaC24H22F3N5S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(NC3CCCCC3)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12
InChIInChI=1S/C24H22F3N5S/c25-24(26,27)19-13-7-12-17-20(29-15-8-3-1-4-9-15)18(14-28-21(17)19)22-30-31-23(33)32(22)16-10-5-2-6-11-16/h2,5-7,10-15H,1,3-4,8-9H2,(H,28,29)(H,31,33)
InChIKeyHKRWITUQRFQVSA-UHFFFAOYSA-N
XLogP6.91
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.91
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-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 44513660) is 3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc2c(NC3CCCCC3)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12.
What is the InChIKey of 3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HKRWITUQRFQVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5S/c25-24(26,27)19-13-7-12-17-20(29-15-8-3-1-4-9-15)18(14-28-21(17)19)22-30-31-23(33)32(22)16-10-5-2-6-11-16/h2,5-7,10-15H,1,3-4,8-9H2,(H,28,29)(H,31,33).
What are the key properties of 3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 469.54 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).