3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine

C10H17ClN4 — CID 130908717

IUPAC3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine
SMILESCCn1nncc1N1CCCC(Cl)C1C
InChIInChI=1S/C10H17ClN4/c1-3-15-10(7-12-13-15)14-6-4-5-9(11)8(14)2/h7-9H,3-6H2,1-2H3
InChIKeyZJNVGOWNTYNLEJ-UHFFFAOYSA-N
MW228.73 g/mol
LogP1.89
Rot. Bonds2

About 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine

3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine (PubChem CID 130908717) has the molecular formula C10H17ClN4 and a molecular weight of 228.73 g/mol. Its IUPAC name is 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine.

Molecular Properties

Compound Name3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine
PubChem CID130908717
Molecular FormulaC10H17ClN4
Molecular Weight228.73 g/mol
Exact Mass228.11
IUPAC Name3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine
SMILESCCn1nncc1N1CCCC(Cl)C1C
InChIInChI=1S/C10H17ClN4/c1-3-15-10(7-12-13-15)14-6-4-5-9(11)8(14)2/h7-9H,3-6H2,1-2H3
InChIKeyZJNVGOWNTYNLEJ-UHFFFAOYSA-N
XLogP1.89
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.73
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine?
The IUPAC name of 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine (CID 130908717) is 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine.
What is the SMILES notation for 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine?
The canonical SMILES for 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine is CCn1nncc1N1CCCC(Cl)C1C.
What is the InChIKey of 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine?
The InChIKey is ZJNVGOWNTYNLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4/c1-3-15-10(7-12-13-15)14-6-4-5-9(11)8(14)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine?
3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine has a molecular weight of 228.73 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-ethyltriazol-4-yl)-2-methylpiperidine is sourced from PubChem (CID 130908717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).