N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C12H23N5O2S — CID 79612857

IUPACN-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H23N5O2S/c1-16-10-14-15-12(16)5-6-13-8-11-4-3-7-17(9-11)20(2,18)19/h10-11,13H,3-9H2,1-2H3
InChIKeyRTFOQKPQROIOSV-UHFFFAOYSA-N
MW301.42 g/mol
LogP-0.38
Rot. Bonds6

About N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 79612857) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID79612857
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC NameN-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C12H23N5O2S/c1-16-10-14-15-12(16)5-6-13-8-11-4-3-7-17(9-11)20(2,18)19/h10-11,13H,3-9H2,1-2H3
InChIKeyRTFOQKPQROIOSV-UHFFFAOYSA-N
XLogP-0.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(methylaminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-1-sulfonamide
CID 106064148
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 106399661
2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 103746439
2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 106046270
N-[(1-methylsulfonylpiperidin-3-yl)methyl]hexan-1-amine
CID 79609727
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-phenoxyethanamine
CID 79612346
4-(methylaminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-1-sulfonamide
CID 106064163
7-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]octan-1-amine
CID 107814961
3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 65092737
1-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-amine
CID 79778965

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 79612857) is N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is RTFOQKPQROIOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-16-10-14-15-12(16)5-6-13-8-11-4-3-7-17(9-11)20(2,18)19/h10-11,13H,3-9H2,1-2H3.
What are the key properties of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 301.42 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 79612857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).