[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone

C21H21N5O4 — CID 86971195

IUPAC[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C21H21N5O4/c27-21(17-8-9-19(20(11-17)26(28)29)25-15-22-14-23-25)24-10-4-5-16(12-24)13-30-18-6-2-1-3-7-18/h1-3,6-9,11,14-16H,4-5,10,12-13H2
InChIKeyGEJNITFZZOBYEG-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.11
Rot. Bonds6

About [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone

[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone (PubChem CID 86971195) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
PubChem CID86971195
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCCC(COc2ccccc2)C1
InChIInChI=1S/C21H21N5O4/c27-21(17-8-9-19(20(11-17)26(28)29)25-15-22-14-23-25)24-10-4-5-16(12-24)13-30-18-6-2-1-3-7-18/h1-3,6-9,11,14-16H,4-5,10,12-13H2
InChIKeyGEJNITFZZOBYEG-UHFFFAOYSA-N
XLogP3.11
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 96577246
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124594340
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971344

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone (CID 86971195) is [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone is O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCCC(COc2ccccc2)C1.
What is the InChIKey of [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
The InChIKey is GEJNITFZZOBYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c27-21(17-8-9-19(20(11-17)26(28)29)25-15-22-14-23-25)24-10-4-5-16(12-24)13-30-18-6-2-1-3-7-18/h1-3,6-9,11,14-16H,4-5,10,12-13H2.
What are the key properties of [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone?
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone has a molecular weight of 407.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 86971195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).