N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

C17H26N4O3S — CID 167820281

IUPACN,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCN(Cc1cn(CCOc2cccc(S(C)(=O)=O)c2)nn1)C(C)(C)C
InChIInChI=1S/C17H26N4O3S/c1-17(2,3)20(4)12-14-13-21(19-18-14)9-10-24-15-7-6-8-16(11-15)25(5,22)23/h6-8,11,13H,9-10,12H2,1-5H3
InChIKeyQWNXIYYIIDLNOQ-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.99
Rot. Bonds7

About N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 167820281) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID167820281
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCN(Cc1cn(CCOc2cccc(S(C)(=O)=O)c2)nn1)C(C)(C)C
InChIInChI=1S/C17H26N4O3S/c1-17(2,3)20(4)12-14-13-21(19-18-14)9-10-24-15-7-6-8-16(11-15)25(5,22)23/h6-8,11,13H,9-10,12H2,1-5H3
InChIKeyQWNXIYYIIDLNOQ-UHFFFAOYSA-N
XLogP1.99
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 62452374
4-(bromomethyl)-1-[2-(3-methylphenoxy)ethyl]triazole
CID 62401618
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
[4-[[4-[(3-methylsulfonylphenoxy)methyl]triazol-1-yl]methyl]-1,3-oxazol-5-yl]methanamine
CID 167874836
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]ethanesulfonamide
CID 131961836
N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide
CID 166265955
3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid
CID 107460606
4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195
N-[[1-[2-(3-methylphenoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 62452373
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
1-fluoro-3-[2-(3-methylsulfonylphenoxy)ethoxy]benzene
CID 52619425

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (CID 167820281) is N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is CN(Cc1cn(CCOc2cccc(S(C)(=O)=O)c2)nn1)C(C)(C)C.
What is the InChIKey of N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is QWNXIYYIIDLNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-17(2,3)20(4)12-14-13-21(19-18-14)9-10-24-15-7-6-8-16(11-15)25(5,22)23/h6-8,11,13H,9-10,12H2,1-5H3.
What are the key properties of N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 366.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[[1-[2-(3-methylsulfonylphenoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 167820281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).