1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine

C14H15Cl2N5O2 — CID 133454657

IUPAC1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESO=[N+]([O-])c1cc(Cl)c(N2CCCC(Cn3cncn3)C2)c(Cl)c1
InChIInChI=1S/C14H15Cl2N5O2/c15-12-4-11(21(22)23)5-13(16)14(12)19-3-1-2-10(6-19)7-20-9-17-8-18-20/h4-5,8-10H,1-3,6-7H2
InChIKeyWLLJIOBWCFJGBI-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.41
Rot. Bonds4

About 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine

1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 133454657) has the molecular formula C14H15Cl2N5O2 and a molecular weight of 356.21 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID133454657
Molecular FormulaC14H15Cl2N5O2
Molecular Weight356.21 g/mol
Exact Mass355.06
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESO=[N+]([O-])c1cc(Cl)c(N2CCCC(Cn3cncn3)C2)c(Cl)c1
InChIInChI=1S/C14H15Cl2N5O2/c15-12-4-11(21(22)23)5-13(16)14(12)19-3-1-2-10(6-19)7-20-9-17-8-18-20/h4-5,8-10H,1-3,6-7H2
InChIKeyWLLJIOBWCFJGBI-UHFFFAOYSA-N
XLogP3.41
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyridine
CID 124851075
1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 97186325
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
CID 133484696
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
5-fluoro-2-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]benzonitrile
CID 133321116
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
4-chloro-8-fluoro-7-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]quinoline
CID 86969359
1-(2,6-dichloro-4-nitrophenyl)-3-imidazol-1-yl-4-methylpiperidine
CID 133491389
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 106891894
N-methyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]pyridazine-3-carboxamide
CID 133339116
(3S)-1-(3,4-dimethylphenyl)sulfonyl-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 97340777

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine (CID 133454657) is 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine is O=[N+]([O-])c1cc(Cl)c(N2CCCC(Cn3cncn3)C2)c(Cl)c1.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is WLLJIOBWCFJGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O2/c15-12-4-11(21(22)23)5-13(16)14(12)19-3-1-2-10(6-19)7-20-9-17-8-18-20/h4-5,8-10H,1-3,6-7H2.
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 356.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 133454657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).