[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium

C23H24FN4OS+ — CID 9318355

IUPAC[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
SMILESCOc1ccc2cc(C[NH+](C)Cn3nc(-c4ccc(F)cc4)n(C)c3=S)ccc2c1
InChIInChI=1S/C23H23FN4OS/c1-26(14-16-4-5-19-13-21(29-3)11-8-18(19)12-16)15-28-23(30)27(2)22(25-28)17-6-9-20(24)10-7-17/h4-13H,14-15H2,1-3H3/p+1
InChIKeyLYLCGKZCDUQGNT-UHFFFAOYSA-O
MW423.54 g/mol
LogP3.59
Rot. Bonds6

About [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium

[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium (PubChem CID 9318355) has the molecular formula C23H24FN4OS+ and a molecular weight of 423.54 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
PubChem CID9318355
Molecular FormulaC23H24FN4OS+
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
SMILESCOc1ccc2cc(C[NH+](C)Cn3nc(-c4ccc(F)cc4)n(C)c3=S)ccc2c1
InChIInChI=1S/C23H23FN4OS/c1-26(14-16-4-5-19-13-21(29-3)11-8-18(19)12-16)15-28-23(30)27(2)22(25-28)17-6-9-20(24)10-7-17/h4-13H,14-15H2,1-3H3/p+1
InChIKeyLYLCGKZCDUQGNT-UHFFFAOYSA-O
XLogP3.59
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318529
2-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9285715
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 9318500
(5-chlorothiophen-2-yl)methyl-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9171957
2-[[cyclopropyl-(4-methylcyclohexyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 55860945
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078641
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 24650861
(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 9240556
1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121078039
2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 9280139

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The IUPAC name of [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium (CID 9318355) is [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium.
What is the SMILES notation for [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The canonical SMILES for [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium is COc1ccc2cc(C[NH+](C)Cn3nc(-c4ccc(F)cc4)n(C)c3=S)ccc2c1.
What is the InChIKey of [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The InChIKey is LYLCGKZCDUQGNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23FN4OS/c1-26(14-16-4-5-19-13-21(29-3)11-8-18(19)12-16)15-28-23(30)27(2)22(25-28)17-6-9-20(24)10-7-17/h4-13H,14-15H2,1-3H3/p+1.
What are the key properties of [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
[3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium has a molecular weight of 423.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9318355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).