4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione

C14H11F3N4S2 — CID 2821960

IUPAC4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2cc(C(F)(F)F)nc3ccccc23)n[nH]c1=S
InChIInChI=1S/C14H11F3N4S2/c1-21-12(19-20-13(21)22)7-23-10-6-11(14(15,16)17)18-9-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,20,22)
InChIKeyXBSVDVAEVGYDMF-UHFFFAOYSA-N
MW356.40 g/mol
LogP4.34
Rot. Bonds3

About 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2821960) has the molecular formula C14H11F3N4S2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2821960
Molecular FormulaC14H11F3N4S2
Molecular Weight356.40 g/mol
Exact Mass356.04
IUPAC Name4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSc2cc(C(F)(F)F)nc3ccccc23)n[nH]c1=S
InChIInChI=1S/C14H11F3N4S2/c1-21-12(19-20-13(21)22)7-23-10-6-11(14(15,16)17)18-9-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,20,22)
InChIKeyXBSVDVAEVGYDMF-UHFFFAOYSA-N
XLogP4.34
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
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-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 2821960) is 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione is Cn1c(CSc2cc(C(F)(F)F)nc3ccccc23)n[nH]c1=S.
What is the InChIKey of 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XBSVDVAEVGYDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4S2/c1-21-12(19-20-13(21)22)7-23-10-6-11(14(15,16)17)18-9-5-3-2-4-8(9)10/h2-6H,7H2,1H3,(H,20,22).
What are the key properties of 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 356.40 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2821960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).