3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine

C16H21N5O3 — CID 167928373

IUPAC3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine
SMILESCOc1cc([N+](=O)[O-])ccc1Cn1cc(CC2CCCNC2)nn1
InChIInChI=1S/C16H21N5O3/c1-24-16-8-15(21(22)23)5-4-13(16)10-20-11-14(18-19-20)7-12-3-2-6-17-9-12/h4-5,8,11-12,17H,2-3,6-7,9-10H2,1H3
InChIKeyKLAVHJLSQGFIRU-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.79
Rot. Bonds6

About 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine

3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine (PubChem CID 167928373) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine.

Molecular Properties

Compound Name3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine
PubChem CID167928373
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine
SMILESCOc1cc([N+](=O)[O-])ccc1Cn1cc(CC2CCCNC2)nn1
InChIInChI=1S/C16H21N5O3/c1-24-16-8-15(21(22)23)5-4-13(16)10-20-11-14(18-19-20)7-12-3-2-6-17-9-12/h4-5,8,11-12,17H,2-3,6-7,9-10H2,1H3
InChIKeyKLAVHJLSQGFIRU-UHFFFAOYSA-N
XLogP1.79
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
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-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine 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-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
3-[(2-methoxy-5-nitrophenoxy)methyl]azetidine
CID 112745306
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]azetidine
CID 107391611
3-[(4-fluoro-2-methoxyphenyl)methyl]piperidine
CID 84789117
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
6-methoxy-2-(piperidin-3-ylmethyl)imidazo[1,2-a]pyridine
CID 117130028
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
3-[(3,4-dimethoxyphenyl)methyl]piperidine;hydrochloride
CID 17039525
3-[(2-methoxyphenyl)methyl]piperidine
CID 5005916

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine?
The IUPAC name of 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine (CID 167928373) is 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine.
What is the SMILES notation for 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine?
The canonical SMILES for 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine is COc1cc([N+](=O)[O-])ccc1Cn1cc(CC2CCCNC2)nn1.
What is the InChIKey of 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine?
The InChIKey is KLAVHJLSQGFIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-24-16-8-15(21(22)23)5-4-13(16)10-20-11-14(18-19-20)7-12-3-2-6-17-9-12/h4-5,8,11-12,17H,2-3,6-7,9-10H2,1H3.
What are the key properties of 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine?
3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine has a molecular weight of 331.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-methoxy-4-nitrophenyl)methyl]triazol-4-yl]methyl]piperidine is sourced from PubChem (CID 167928373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).