2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium

C12H17N4S+ — CID 2476885

IUPAC2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
SMILESCc1nnc(SCC[NH3+])n1Cc1ccccc1
InChIInChI=1S/C12H16N4S/c1-10-14-15-12(17-8-7-13)16(10)9-11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3/p+1
InChIKeyWDXZXOBQWQFIEL-UHFFFAOYSA-O
MW249.36 g/mol
LogP0.97
Rot. Bonds5

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium (PubChem CID 2476885) has the molecular formula C12H17N4S+ and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
PubChem CID2476885
Molecular FormulaC12H17N4S+
Molecular Weight249.36 g/mol
Exact Mass249.12
IUPAC Name2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
SMILESCc1nnc(SCC[NH3+])n1Cc1ccccc1
InChIInChI=1S/C12H16N4S/c1-10-14-15-12(17-8-7-13)16(10)9-11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3/p+1
InChIKeyWDXZXOBQWQFIEL-UHFFFAOYSA-O
XLogP0.97
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 3228152
4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 78764016
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
4-benzyl-3-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 112785571
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 35794693
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 32578079
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 112785567
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium?
The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium (CID 2476885) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium is Cc1nnc(SCC[NH3+])n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium?
The InChIKey is WDXZXOBQWQFIEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4S/c1-10-14-15-12(17-8-7-13)16(10)9-11-5-3-2-4-6-11/h2-6H,7-9,13H2,1H3/p+1.
What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium?
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium has a molecular weight of 249.36 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium is sourced from PubChem (CID 2476885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).