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

C21H21N4OS+ — CID 7911026

IUPACbenzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
SMILESC[NH+](Cc1ccccc1)Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S
InChIInChI=1S/C21H20N4OS/c1-23(15-17-9-4-2-5-10-17)16-24-21(27)25(18-11-6-3-7-12-18)20(22-24)19-13-8-14-26-19/h2-14H,15-16H2,1H3/p+1
InChIKeyJSQPZJPJDZZTJY-UHFFFAOYSA-O
MW377.49 g/mol
LogP3.34
Rot. Bonds6

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

benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium (PubChem CID 7911026) has the molecular formula C21H21N4OS+ and a molecular weight of 377.49 g/mol. Its IUPAC name is benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
PubChem CID7911026
Molecular FormulaC21H21N4OS+
Molecular Weight377.49 g/mol
Exact Mass377.14
IUPAC Namebenzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
SMILESC[NH+](Cc1ccccc1)Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S
InChIInChI=1S/C21H20N4OS/c1-23(15-17-9-4-2-5-10-17)16-24-21(27)25(18-11-6-3-7-12-18)20(22-24)19-13-8-14-26-19/h2-14H,15-16H2,1H3/p+1
InChIKeyJSQPZJPJDZZTJY-UHFFFAOYSA-O
XLogP3.34
TPSA40.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(furan-2-yl)-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 7409566
5-(furan-2-yl)-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 24632773
(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
CID 2402529
5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2426659
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1249849
methyl (3S)-2-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 2425516
[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 25353567
(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318529
methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9322219
4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 24650811
4-benzyl-2-[(2,5-dimethylmorpholin-4-yl)methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 134007567
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643

Frequently Asked Questions

What is the IUPAC name of benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The IUPAC name of benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium (CID 7911026) is benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium.
What is the SMILES notation for benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The canonical SMILES for benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium is C[NH+](Cc1ccccc1)Cn1nc(-c2ccco2)n(-c2ccccc2)c1=S.
What is the InChIKey of benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
The InChIKey is JSQPZJPJDZZTJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4OS/c1-23(15-17-9-4-2-5-10-17)16-24-21(27)25(18-11-6-3-7-12-18)20(22-24)19-13-8-14-26-19/h2-14H,15-16H2,1H3/p+1.
What are the key properties of benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium?
benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium has a molecular weight of 377.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium is sourced from PubChem (CID 7911026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).