benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium

C14H21N4S+ — CID 2374627

IUPACbenzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium
SMILESCC(C)[NH+](Cc1ccccc1)Cn1ncn(C)c1=S
InChIInChI=1S/C14H20N4S/c1-12(2)17(9-13-7-5-4-6-8-13)11-18-14(19)16(3)10-15-18/h4-8,10,12H,9,11H2,1-3H3/p+1
InChIKeyOARRYJQOUNMMEH-UHFFFAOYSA-O
MW277.42 g/mol
LogP1.40
Rot. Bonds5

About benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium

benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium (PubChem CID 2374627) has the molecular formula C14H21N4S+ and a molecular weight of 277.42 g/mol. Its IUPAC name is benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium.

Molecular Properties

Compound Namebenzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium
PubChem CID2374627
Molecular FormulaC14H21N4S+
Molecular Weight277.42 g/mol
Exact Mass277.15
IUPAC Namebenzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium
SMILESCC(C)[NH+](Cc1ccccc1)Cn1ncn(C)c1=S
InChIInChI=1S/C14H20N4S/c1-12(2)17(9-13-7-5-4-6-8-13)11-18-14(19)16(3)10-15-18/h4-8,10,12H,9,11H2,1-3H3/p+1
InChIKeyOARRYJQOUNMMEH-UHFFFAOYSA-O
XLogP1.40
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 7911026
benzyl-methyl-[[4-(2-methylpropyl)-3-morpholin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
CID 9193023
benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium
CID 2054628
4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2374601
(2S)-2-(dibenzylazaniumyl)propanoate
CID 42201076
2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate
CID 42300502
(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
CID 2402529
benzyl-ethyl-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]azanium
CID 7140457
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
(3-benzyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9318529
2-[[4-(3-methylbutyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 60526788
4-dimethylphosphinothioyl-2-[[1-hydroxy-2,2-dimethyl-5-(2-phenylethyl)cyclopentyl]methyl]-1,2,4-triazole-3-thione
CID 18717612

Frequently Asked Questions

What is the IUPAC name of benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium?
The IUPAC name of benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium (CID 2374627) is benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium.
What is the SMILES notation for benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium?
The canonical SMILES for benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium is CC(C)[NH+](Cc1ccccc1)Cn1ncn(C)c1=S.
What is the InChIKey of benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium?
The InChIKey is OARRYJQOUNMMEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4S/c1-12(2)17(9-13-7-5-4-6-8-13)11-18-14(19)16(3)10-15-18/h4-8,10,12H,9,11H2,1-3H3/p+1.
What are the key properties of benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium?
benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium has a molecular weight of 277.42 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium is sourced from PubChem (CID 2374627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).