(2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine

C15H18ClFN4 — CID 97147129

IUPAC(2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCN1CCCC[C@H]1c1ncnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H18ClFN4/c1-20-8-3-2-7-14(20)15-18-10-19-21(15)9-11-12(16)5-4-6-13(11)17/h4-6,10,14H,2-3,7-9H2,1H3/t14-/m0/s1
InChIKeyCEPLYVKXONJFKC-AWEZNQCLSA-N
MW308.79 g/mol
LogP3.28
Rot. Bonds3

About (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine

(2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine (PubChem CID 97147129) has the molecular formula C15H18ClFN4 and a molecular weight of 308.79 g/mol. Its IUPAC name is (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine.

Molecular Properties

Compound Name(2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine
PubChem CID97147129
Molecular FormulaC15H18ClFN4
Molecular Weight308.79 g/mol
Exact Mass308.12
IUPAC Name(2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine
SMILESCN1CCCC[C@H]1c1ncnn1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H18ClFN4/c1-20-8-3-2-7-14(20)15-18-10-19-21(15)9-11-12(16)5-4-6-13(11)17/h4-6,10,14H,2-3,7-9H2,1H3/t14-/m0/s1
InChIKeyCEPLYVKXONJFKC-AWEZNQCLSA-N
XLogP3.28
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine 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 (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine?
The IUPAC name of (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine (CID 97147129) is (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine.
What is the SMILES notation for (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine?
The canonical SMILES for (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine is CN1CCCC[C@H]1c1ncnn1Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine?
The InChIKey is CEPLYVKXONJFKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18ClFN4/c1-20-8-3-2-7-14(20)15-18-10-19-21(15)9-11-12(16)5-4-6-13(11)17/h4-6,10,14H,2-3,7-9H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine?
(2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine has a molecular weight of 308.79 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpiperidine is sourced from PubChem (CID 97147129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).