(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine

C14H17N5O2 — CID 95362194

IUPAC(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine
SMILESC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1-n1cnnc1
InChIInChI=1S/C14H17N5O2/c1-11-4-2-3-7-18(11)13-6-5-12(19(20)21)8-14(13)17-9-15-16-10-17/h5-6,8-11H,2-4,7H2,1H3/t11-/m1/s1
InChIKeyIXKJQJMQNWAJOC-LLVKDONJSA-N
MW287.32 g/mol
LogP2.55
Rot. Bonds3

About (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine

(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine (PubChem CID 95362194) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine.

Molecular Properties

Compound Name(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine
PubChem CID95362194
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine
SMILESC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1-n1cnnc1
InChIInChI=1S/C14H17N5O2/c1-11-4-2-3-7-18(11)13-6-5-12(19(20)21)8-14(13)17-9-15-16-10-17/h5-6,8-11H,2-4,7H2,1H3/t11-/m1/s1
InChIKeyIXKJQJMQNWAJOC-LLVKDONJSA-N
XLogP2.55
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737324
5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine
CID 166564417
(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
CID 60973467
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
N-(3-chlorophenyl)-2-(2-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2959335
methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate
CID 100803697
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
1-[1-(2-bromo-4-nitrophenyl)piperidin-2-yl]ethanone
CID 63845348
4-methyl-5-[(2R)-2-methylpiperidin-1-yl]-2-nitroaniline
CID 99968922

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine?
The IUPAC name of (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine (CID 95362194) is (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine.
What is the SMILES notation for (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine?
The canonical SMILES for (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine is C[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1-n1cnnc1.
What is the InChIKey of (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine?
The InChIKey is IXKJQJMQNWAJOC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-11-4-2-3-7-18(11)13-6-5-12(19(20)21)8-14(13)17-9-15-16-10-17/h5-6,8-11H,2-4,7H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine?
(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine has a molecular weight of 287.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine is sourced from PubChem (CID 95362194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).