2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione

C25H25N5O3 — CID 86935419

IUPAC2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
SMILESCCn1cnnc1C1CCCN(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)C1
InChIInChI=1S/C25H25N5O3/c1-2-28-16-26-27-22(28)19-6-5-13-29(15-19)23(31)18-11-9-17(10-12-18)14-30-24(32)20-7-3-4-8-21(20)25(30)33/h3-4,7-12,16,19H,2,5-6,13-15H2,1H3
InChIKeyFTXZUYPOWNEPJB-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.11
Rot. Bonds5

About 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 86935419) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID86935419
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
SMILESCCn1cnnc1C1CCCN(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)C1
InChIInChI=1S/C25H25N5O3/c1-2-28-16-26-27-22(28)19-6-5-13-29(15-19)23(31)18-11-9-17(10-12-18)14-30-24(32)20-7-3-4-8-21(20)25(30)33/h3-4,7-12,16,19H,2,5-6,13-15H2,1H3
InChIKeyFTXZUYPOWNEPJB-UHFFFAOYSA-N
XLogP3.11
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192735
[(3R)-3-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(furan-3-yl)methanone
CID 95111313
3-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 86935421
1-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538179
6-cyclopropyl-3-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 136563629
(4-methylphenyl)-[3-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192830
(1-benzylpyrazol-4-yl)-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51937170
[4-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 154747574
(3-fluoro-4-methylphenyl)-[3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192778
[(3R)-3-(4-propyl-1,2,4-triazol-3-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 95111399
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
N-(2-ethyl-6-methylphenyl)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75443272

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione (CID 86935419) is 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione is CCn1cnnc1C1CCCN(C(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)C1.
What is the InChIKey of 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is FTXZUYPOWNEPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-2-28-16-26-27-22(28)19-6-5-13-29(15-19)23(31)18-11-9-17(10-12-18)14-30-24(32)20-7-3-4-8-21(20)25(30)33/h3-4,7-12,16,19H,2,5-6,13-15H2,1H3.
What are the key properties of 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 443.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 86935419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).