2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine

C11H22N4O2S — CID 105043401

IUPAC2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNC(c1cnnn1C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C11H22N4O2S/c1-6-7-12-10(9-8-13-14-15(9)4)11(2,3)18(5,16)17/h8,10,12H,6-7H2,1-5H3
InChIKeyCKBCRCILGSOJGL-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.68
Rot. Bonds6

About 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine

2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine (PubChem CID 105043401) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine
PubChem CID105043401
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Name2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNC(c1cnnn1C)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C11H22N4O2S/c1-6-7-12-10(9-8-13-14-15(9)4)11(2,3)18(5,16)17/h8,10,12H,6-7H2,1-5H3
InChIKeyCKBCRCILGSOJGL-UHFFFAOYSA-N
XLogP0.68
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-1-(3-methyltriazol-4-yl)-N-propyl-2-pyrrolidin-1-ylbutan-1-amine
CID 114688377
N-[2-methylsulfonyl-1-(3-propyltriazol-4-yl)ethyl]propan-1-amine
CID 105038466
1-(3-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 114687206
2-methylsulfonyl-N-propyl-1-(3-propyltriazol-4-yl)propan-1-amine
CID 105038563
2-methyl-2-methylsulfonyl-1-(5-methylthiophen-3-yl)-N-propylpropan-1-amine
CID 104991160
1-(3-methyltriazol-4-yl)-N-propylheptan-1-amine
CID 105043647
3-methyl-1-(3-methyltriazol-4-yl)-N-propylpentan-1-amine
CID 105043705
1-(2,4-difluoro-5-methylphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 79725643
1-(2,5-dibromo-4-methylphenyl)-2-methyl-2-methylsulfonyl-N-propylpropan-1-amine
CID 81473129
N-[1-(3-propyltriazol-4-yl)ethyl]propan-1-amine
CID 114687188
N',N'-dimethyl-1-(3-methyltriazol-4-yl)-N-propylpropane-1,3-diamine
CID 114688885
N-[cyclohexyl-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 114687199

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine (CID 105043401) is 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine is CCCNC(c1cnnn1C)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine?
The InChIKey is CKBCRCILGSOJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-6-7-12-10(9-8-13-14-15(9)4)11(2,3)18(5,16)17/h8,10,12H,6-7H2,1-5H3.
What are the key properties of 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine?
2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine has a molecular weight of 274.39 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-1-(3-methyltriazol-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 105043401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).