1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine

C12H23N5O2S — CID 106227548

IUPAC1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(CC2CCCN(S(C)(=O)=O)C2)nn1
InChIInChI=1S/C12H23N5O2S/c1-3-11(13)12-9-16(15-14-12)7-10-5-4-6-17(8-10)20(2,18)19/h9-11H,3-8,13H2,1-2H3
InChIKeyAZNCFCPHRHBBAZ-UHFFFAOYSA-N
MW301.42 g/mol
LogP0.36
Rot. Bonds5

About 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine

1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 106227548) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine
PubChem CID106227548
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(CC2CCCN(S(C)(=O)=O)C2)nn1
InChIInChI=1S/C12H23N5O2S/c1-3-11(13)12-9-16(15-14-12)7-10-5-4-6-17(8-10)20(2,18)19/h9-11H,3-8,13H2,1-2H3
InChIKeyAZNCFCPHRHBBAZ-UHFFFAOYSA-N
XLogP0.36
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 79622809
[1-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]triazol-4-yl]methanamine
CID 129496227
(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 30877153
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-ol
CID 116799380
1-[1-(2-ethylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106227430
2-(1-methylsulfonylpiperidin-3-yl)-1-phenylethanamine
CID 79610284
2-(1-methylsulfonylpiperidin-3-yl)-1-pyrimidin-2-ylethanamine
CID 79610285
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164
N-[[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 79619913
1-(1-cyclohexyltriazol-4-yl)propan-1-amine
CID 106227983
5-cyclopropyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-amine
CID 79622158
1-(2,5-difluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612441

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine (CID 106227548) is 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine is CCC(N)c1cn(CC2CCCN(S(C)(=O)=O)C2)nn1.
What is the InChIKey of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is AZNCFCPHRHBBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-3-11(13)12-9-16(15-14-12)7-10-5-4-6-17(8-10)20(2,18)19/h9-11H,3-8,13H2,1-2H3.
What are the key properties of 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine?
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 301.42 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106227548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).