cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium

C21H26N5OS+ — CID 9281805

IUPACcyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](Cn2nnn(-c3cc(C)cc(C)c3)c2=S)C2CC2)cc1
InChIInChI=1S/C21H25N5OS/c1-15-10-16(2)12-19(11-15)26-21(28)25(22-23-26)14-24(18-6-7-18)13-17-4-8-20(27-3)9-5-17/h4-5,8-12,18H,6-7,13-14H2,1-3H3/p+1
InChIKeyIULBXHXEOOADRN-UHFFFAOYSA-O
MW396.54 g/mol
LogP2.63
Rot. Bonds7

About cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium

cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium (PubChem CID 9281805) has the molecular formula C21H26N5OS+ and a molecular weight of 396.54 g/mol. Its IUPAC name is cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Namecyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium
PubChem CID9281805
Molecular FormulaC21H26N5OS+
Molecular Weight396.54 g/mol
Exact Mass396.19
IUPAC Namecyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH+](Cn2nnn(-c3cc(C)cc(C)c3)c2=S)C2CC2)cc1
InChIInChI=1S/C21H25N5OS/c1-15-10-16(2)12-19(11-15)26-21(28)25(22-23-26)14-24(18-6-7-18)13-17-4-8-20(27-3)9-5-17/h4-5,8-12,18H,6-7,13-14H2,1-3H3/p+1
InChIKeyIULBXHXEOOADRN-UHFFFAOYSA-O
XLogP2.63
TPSA49.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium with MolForge

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Related Compounds

(4-methoxyphenyl)methyl-[[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-methylazanium
CID 7911362
cyclopropyl-[(4-methoxyphenyl)methyl]-[(3-sulfanylidene-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]azanium
CID 9281574
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
[4-(4-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323148
1-(4-methoxyphenyl)-4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]tetrazole-5-thione
CID 9171552
1-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 11925137
1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 2106072
1-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4-phenyltetrazole-5-thione
CID 9325295
methyl (2S,4S)-1-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 11938235
cyclopropyl-[(2,6-dioxo-1,3-diazinan-1-yl)methyl]-[(4-methoxyphenyl)methyl]azanium
CID 9281792
benzyl-[[4-(3-chlorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-ethylazanium
CID 9243081
1-(4-methoxyphenyl)-4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]tetrazole-5-thione
CID 9321093

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium (CID 9281805) is cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH+](Cn2nnn(-c3cc(C)cc(C)c3)c2=S)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is IULBXHXEOOADRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5OS/c1-15-10-16(2)12-19(11-15)26-21(28)25(22-23-26)14-24(18-6-7-18)13-17-4-8-20(27-3)9-5-17/h4-5,8-12,18H,6-7,13-14H2,1-3H3/p+1.
What are the key properties of cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium?
cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 396.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 9281805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).