1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine

C16H20IN5O2 — CID 133448933

IUPAC1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
SMILESCC(C)n1cnnc1C1CCCN(c2ccc(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20IN5O2/c1-11(2)21-10-18-19-16(21)12-4-3-7-20(9-12)14-6-5-13(17)8-15(14)22(23)24/h5-6,8,10-12H,3-4,7,9H2,1-2H3
InChIKeyMRWHPBPYQQHGBC-UHFFFAOYSA-N
MW441.27 g/mol
LogP3.76
Rot. Bonds4

About 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine

1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine (PubChem CID 133448933) has the molecular formula C16H20IN5O2 and a molecular weight of 441.27 g/mol. Its IUPAC name is 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
PubChem CID133448933
Molecular FormulaC16H20IN5O2
Molecular Weight441.27 g/mol
Exact Mass441.07
IUPAC Name1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
SMILESCC(C)n1cnnc1C1CCCN(c2ccc(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20IN5O2/c1-11(2)21-10-18-19-16(21)12-4-3-7-20(9-12)14-6-5-13(17)8-15(14)22(23)24/h5-6,8,10-12H,3-4,7,9H2,1-2H3
InChIKeyMRWHPBPYQQHGBC-UHFFFAOYSA-N
XLogP3.76
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)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

morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone
CID 133448975
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 133448992
4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 97253804
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 133422966
1-(2-methylsulfonylphenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448976
3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 133448595
3-ethoxy-1-(4-iodo-2-nitrophenyl)piperidine
CID 133274314
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
3-nitro-2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 75397524
1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 124880311
3-(4-fluorophenyl)-6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridazine
CID 133448850

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine (CID 133448933) is 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine is CC(C)n1cnnc1C1CCCN(c2ccc(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is MRWHPBPYQQHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN5O2/c1-11(2)21-10-18-19-16(21)12-4-3-7-20(9-12)14-6-5-13(17)8-15(14)22(23)24/h5-6,8,10-12H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine?
1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 441.27 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 133448933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).