2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione

C14H14N4O3 — CID 138020559

IUPAC2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione
SMILESCc1cn(CC(O)CN2C(=O)c3ccccc3C2=O)nn1
InChIInChI=1S/C14H14N4O3/c1-9-6-17(16-15-9)7-10(19)8-18-13(20)11-4-2-3-5-12(11)14(18)21/h2-6,10,19H,7-8H2,1H3
InChIKeySVNZACGOULHLSB-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.24
Rot. Bonds4

About 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione

2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione (PubChem CID 138020559) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione
PubChem CID138020559
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione
SMILESCc1cn(CC(O)CN2C(=O)c3ccccc3C2=O)nn1
InChIInChI=1S/C14H14N4O3/c1-9-6-17(16-15-9)7-10(19)8-18-13(20)11-4-2-3-5-12(11)14(18)21/h2-6,10,19H,7-8H2,1H3
InChIKeySVNZACGOULHLSB-UHFFFAOYSA-N
XLogP0.24
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
2-(3-carbazol-9-yl-2-hydroxypropyl)isoindole-1,3-dione
CID 2851792
2-[(2S)-3-carbazol-9-yl-2-hydroxypropyl]isoindole-1,3-dione
CID 991448
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-[3-(2-aminopropylsulfanyl)-2-hydroxypropyl]isoindole-1,3-dione
CID 131194485
2-(2-hydroxypent-4-ynyl)isoindole-1,3-dione
CID 118917495
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
2-[2-hydroxy-3-(2-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 10359060
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione (CID 138020559) is 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione is Cc1cn(CC(O)CN2C(=O)c3ccccc3C2=O)nn1.
What is the InChIKey of 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is SVNZACGOULHLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-9-6-17(16-15-9)7-10(19)8-18-13(20)11-4-2-3-5-12(11)14(18)21/h2-6,10,19H,7-8H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione?
2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 286.29 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(4-methyltriazol-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 138020559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).