2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine

C12H16N4O2S — CID 45490104

IUPAC2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
SMILESCS(=O)(=O)c1ccc(Cn2cc(CCN)nn2)cc1
InChIInChI=1S/C12H16N4O2S/c1-19(17,18)12-4-2-10(3-5-12)8-16-9-11(6-7-13)14-15-16/h2-5,9H,6-8,13H2,1H3
InChIKeyLOOFBKHYTKZUJV-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.23
Rot. Bonds5

About 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine

2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 45490104) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
PubChem CID45490104
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
SMILESCS(=O)(=O)c1ccc(Cn2cc(CCN)nn2)cc1
InChIInChI=1S/C12H16N4O2S/c1-19(17,18)12-4-2-10(3-5-12)8-16-9-11(6-7-13)14-15-16/h2-5,9H,6-8,13H2,1H3
InChIKeyLOOFBKHYTKZUJV-UHFFFAOYSA-N
XLogP0.23
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 116642314
2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
CID 154786420
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
2-[1-[(4-azidophenyl)methyl]triazol-4-yl]ethyl methanesulfonate
CID 59668081
2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
CID 116641837
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine (CID 45490104) is 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine is CS(=O)(=O)c1ccc(Cn2cc(CCN)nn2)cc1.
What is the InChIKey of 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is LOOFBKHYTKZUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-19(17,18)12-4-2-10(3-5-12)8-16-9-11(6-7-13)14-15-16/h2-5,9H,6-8,13H2,1H3.
What are the key properties of 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine?
2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 280.35 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 45490104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).