(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine

C17H23ClN4O2 — CID 129492346

IUPAC(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESCOCc1nc([C@@H]2CCCCN2Cc2ccc(OC)c(Cl)c2)n[nH]1
InChIInChI=1S/C17H23ClN4O2/c1-23-11-16-19-17(21-20-16)14-5-3-4-8-22(14)10-12-6-7-15(24-2)13(18)9-12/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyPQOIRSMXESNVIQ-AWEZNQCLSA-N
MW350.85 g/mol
LogP3.34
Rot. Bonds6

About (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine

(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine (PubChem CID 129492346) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
PubChem CID129492346
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESCOCc1nc([C@@H]2CCCCN2Cc2ccc(OC)c(Cl)c2)n[nH]1
InChIInChI=1S/C17H23ClN4O2/c1-23-11-16-19-17(21-20-16)14-5-3-4-8-22(14)10-12-6-7-15(24-2)13(18)9-12/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyPQOIRSMXESNVIQ-AWEZNQCLSA-N
XLogP3.34
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-2-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 129487509
(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487395
(2S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487373
1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 128994865
(2R)-1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487363
4-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 129487434
2-[(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]-1,3-thiazole
CID 99932250
1-[1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-2-yl]ethanamine
CID 65027028
2-[2-[(2R)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]ethoxy]benzonitrile
CID 129487406
4-methoxy-3-[[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 129492268
(2-chlorofuran-3-yl)-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 129487453
2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane
CID 131912704

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine (CID 129492346) is (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine is COCc1nc([C@@H]2CCCCN2Cc2ccc(OC)c(Cl)c2)n[nH]1.
What is the InChIKey of (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The InChIKey is PQOIRSMXESNVIQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23ClN4O2/c1-23-11-16-19-17(21-20-16)14-5-3-4-8-22(14)10-12-6-7-15(24-2)13(18)9-12/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine?
(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine has a molecular weight of 350.85 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 129492346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).