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

C24H27N4OS+ — CID 9318529

IUPAC(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
SMILESCOc1ccc2cc(C[NH+](C)Cn3nc(Cc4ccccc4)n(C)c3=S)ccc2c1
InChIInChI=1S/C24H26N4OS/c1-26(16-19-9-10-21-15-22(29-3)12-11-20(21)13-19)17-28-24(30)27(2)23(25-28)14-18-7-5-4-6-8-18/h4-13,15H,14,16-17H2,1-3H3/p+1
InChIKeyFGUOBKSLMRIJDZ-UHFFFAOYSA-O
MW419.57 g/mol
LogP3.38
Rot. Bonds7

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

(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium (PubChem CID 9318529) has the molecular formula C24H27N4OS+ and a molecular weight of 419.57 g/mol. Its IUPAC name is (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
PubChem CID9318529
Molecular FormulaC24H27N4OS+
Molecular Weight419.57 g/mol
Exact Mass419.19
IUPAC Name(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
SMILESCOc1ccc2cc(C[NH+](C)Cn3nc(Cc4ccccc4)n(C)c3=S)ccc2c1
InChIInChI=1S/C24H26N4OS/c1-26(16-19-9-10-21-15-22(29-3)12-11-20(21)13-19)17-28-24(30)27(2)23(25-28)14-18-7-5-4-6-8-18/h4-13,15H,14,16-17H2,1-3H3/p+1
InChIKeyFGUOBKSLMRIJDZ-UHFFFAOYSA-O
XLogP3.38
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.38
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-(4-fluorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318355
(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
2-ethyl-5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 12034000
benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 7911026
5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 801272
4-benzyl-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 27389847
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 9318500
3-[(4-methoxyphenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393487
N-[(6-methoxynaphthalen-2-yl)methyl]-1-phenylmethanamine
CID 18505307
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46628721

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The IUPAC name of (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium (CID 9318529) is (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium.
What is the SMILES notation for (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The canonical SMILES for (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium is COc1ccc2cc(C[NH+](C)Cn3nc(Cc4ccccc4)n(C)c3=S)ccc2c1.
What is the InChIKey of (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
The InChIKey is FGUOBKSLMRIJDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N4OS/c1-26(16-19-9-10-21-15-22(29-3)12-11-20(21)13-19)17-28-24(30)27(2)23(25-28)14-18-7-5-4-6-8-18/h4-13,15H,14,16-17H2,1-3H3/p+1.
What are the key properties of (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium?
(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium has a molecular weight of 419.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9318529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).