(3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine

C11H20N4O — CID 164636440

IUPAC(3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine
SMILESCCOCCN1CCC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C11H20N4O/c1-2-16-7-6-15-5-3-4-10(8-15)11-12-9-13-14-11/h9-10H,2-8H2,1H3,(H,12,13,14)/t10-/m0/s1
InChIKeyVQKKIADTNRVPEM-JTQLQIEISA-N
MW224.31 g/mol
LogP1.02
Rot. Bonds5

About (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine

(3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 164636440) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine
PubChem CID164636440
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name(3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine
SMILESCCOCCN1CCC[C@H](c2ncn[nH]2)C1
InChIInChI=1S/C11H20N4O/c1-2-16-7-6-15-5-3-4-10(8-15)11-12-9-13-14-11/h9-10H,2-8H2,1H3,(H,12,13,14)/t10-/m0/s1
InChIKeyVQKKIADTNRVPEM-JTQLQIEISA-N
XLogP1.02
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-4-(cyclobutylmethyl)morpholine
CID 72122513
3-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]-1-propan-2-ylpiperidine
CID 73439203
4-{2-oxo-2-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}morpholine
CID 90650699
N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 103207007
[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 103207009
(3S)-1-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 129612410
(3R)-1-(2-methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 129612412
1-(2-Methoxyethyl)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
CID 131905368
4-[(4,4-difluorocyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)morpholine
CID 137996307
1-(3-ethoxypropanoyl)-3-(4H-1,2,4-triazol-3-yl)piperidine
CID 90649290
1-methyl-4-(1H-1,2,4-triazol-5-ylmethyl)piperidine
CID 58398069
ethyl 4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 69061739

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine (CID 164636440) is (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine is CCOCCN1CCC[C@H](c2ncn[nH]2)C1.
What is the InChIKey of (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is VQKKIADTNRVPEM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N4O/c1-2-16-7-6-15-5-3-4-10(8-15)11-12-9-13-14-11/h9-10H,2-8H2,1H3,(H,12,13,14)/t10-/m0/s1.
What are the key properties of (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine?
(3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 224.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-ethoxyethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 164636440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).