1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine

C14H16N6O4 — CID 43063352

IUPAC1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnnc1C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16N6O4/c1-17-9-15-16-14(17)10-3-2-6-18(8-10)12-5-4-11(19(21)22)7-13(12)20(23)24/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyWQEKCFINNSQTEZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.02
Rot. Bonds4

About 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine

1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 43063352) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID43063352
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnnc1C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16N6O4/c1-17-9-15-16-14(17)10-3-2-6-18(8-10)12-5-4-11(19(21)22)7-13(12)20(23)24/h4-5,7,9-10H,2-3,6,8H2,1H3
InChIKeyWQEKCFINNSQTEZ-UHFFFAOYSA-N
XLogP2.02
TPSA120.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448933
1-[5-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 124880311
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 133422966
4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 97253804
[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 138009062
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
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)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 43063352) is 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine is Cn1cnnc1C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is WQEKCFINNSQTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4/c1-17-9-15-16-14(17)10-3-2-6-18(8-10)12-5-4-11(19(21)22)7-13(12)20(23)24/h4-5,7,9-10H,2-3,6,8H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine?
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 332.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 43063352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).