4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine

C10H17ClN4 — CID 130559431

IUPAC4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
SMILESCC1CN(CCn2cncn2)CCC1Cl
InChIInChI=1S/C10H17ClN4/c1-9-6-14(3-2-10(9)11)4-5-15-8-12-7-13-15/h7-10H,2-6H2,1H3
InChIKeyCTCMESVQIFGRMV-UHFFFAOYSA-N
MW228.73 g/mol
LogP1.23
Rot. Bonds3

About 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine

4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine (PubChem CID 130559431) has the molecular formula C10H17ClN4 and a molecular weight of 228.73 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
PubChem CID130559431
Molecular FormulaC10H17ClN4
Molecular Weight228.73 g/mol
Exact Mass228.11
IUPAC Name4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
SMILESCC1CN(CCn2cncn2)CCC1Cl
InChIInChI=1S/C10H17ClN4/c1-9-6-14(3-2-10(9)11)4-5-15-8-12-7-13-15/h7-10H,2-6H2,1H3
InChIKeyCTCMESVQIFGRMV-UHFFFAOYSA-N
XLogP1.23
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.73
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine?
The IUPAC name of 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine (CID 130559431) is 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine.
What is the SMILES notation for 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine?
The canonical SMILES for 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine is CC1CN(CCn2cncn2)CCC1Cl.
What is the InChIKey of 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine?
The InChIKey is CTCMESVQIFGRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4/c1-9-6-14(3-2-10(9)11)4-5-15-8-12-7-13-15/h7-10H,2-6H2,1H3.
What are the key properties of 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine?
4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine has a molecular weight of 228.73 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine is sourced from PubChem (CID 130559431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).