2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione

C16H18N4O2 — CID 162717385

IUPAC2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCc1cn[nH]n1
InChIInChI=1S/C16H18N4O2/c21-15-13-8-4-5-9-14(13)16(22)20(15)10-6-2-1-3-7-12-11-17-19-18-12/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18,19)
InChIKeyCFHJRQUYPZFLTG-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.20
Rot. Bonds7

About 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione

2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione (PubChem CID 162717385) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione
PubChem CID162717385
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCc1cn[nH]n1
InChIInChI=1S/C16H18N4O2/c21-15-13-8-4-5-9-14(13)16(22)20(15)10-6-2-1-3-7-12-11-17-19-18-12/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18,19)
InChIKeyCFHJRQUYPZFLTG-UHFFFAOYSA-N
XLogP2.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
CID 67624782
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(10-thiophen-2-yldecyl)isoindole-1,3-dione
CID 22115174
2-(10-pyrazol-1-yldecyl)isoindole-1,3-dione
CID 14662149
2-[3-(5-ethenyl-2-pyridinyl)propyl]isoindole-1,3-dione
CID 66612243

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione (CID 162717385) is 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCc1cn[nH]n1.
What is the InChIKey of 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione?
The InChIKey is CFHJRQUYPZFLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15-13-8-4-5-9-14(13)16(22)20(15)10-6-2-1-3-7-12-11-17-19-18-12/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18,19).
What are the key properties of 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione?
2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione has a molecular weight of 298.35 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione is sourced from PubChem (CID 162717385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).