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

C18H10ClF3N4S — CID 44513340

IUPAC3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(Cl)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12
InChIInChI=1S/C18H10ClF3N4S/c19-14-11-7-4-8-13(18(20,21)22)15(11)23-9-12(14)16-24-25-17(27)26(16)10-5-2-1-3-6-10/h1-9H,(H,25,27)
InChIKeyZXBMELKSAJAWAW-UHFFFAOYSA-N
MW406.82 g/mol
LogP5.82
Rot. Bonds2

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

3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 44513340) has the molecular formula C18H10ClF3N4S and a molecular weight of 406.82 g/mol. Its IUPAC name is 3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID44513340
Molecular FormulaC18H10ClF3N4S
Molecular Weight406.82 g/mol
Exact Mass406.03
IUPAC Name3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1cccc2c(Cl)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12
InChIInChI=1S/C18H10ClF3N4S/c19-14-11-7-4-8-13(18(20,21)22)15(11)23-9-12(14)16-24-25-17(27)26(16)10-5-2-1-3-6-10/h1-9H,(H,25,27)
InChIKeyZXBMELKSAJAWAW-UHFFFAOYSA-N
XLogP5.82
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.82
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 44513340) is 3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is FC(F)(F)c1cccc2c(Cl)c(-c3n[nH]c(=S)n3-c3ccccc3)cnc12.
What is the InChIKey of 3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXBMELKSAJAWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N4S/c19-14-11-7-4-8-13(18(20,21)22)15(11)23-9-12(14)16-24-25-17(27)26(16)10-5-2-1-3-6-10/h1-9H,(H,25,27).
What are the key properties of 3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 406.82 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-8-(trifluoromethyl)quinolin-3-yl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).