2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione

C11H9N5O2 — CID 977538

IUPAC2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione
SMILESNc1n[nH]c(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C11H9N5O2/c12-11-13-8(14-15-11)5-16-9(17)6-3-1-2-4-7(6)10(16)18/h1-4H,5H2,(H3,12,13,14,15)
InChIKeyXUZOXROUZQICEP-UHFFFAOYSA-N
MW243.23 g/mol
LogP0.18
Rot. Bonds2

About 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione

2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione (PubChem CID 977538) has the molecular formula C11H9N5O2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione
PubChem CID977538
Molecular FormulaC11H9N5O2
Molecular Weight243.23 g/mol
Exact Mass243.08
IUPAC Name2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione
SMILESNc1n[nH]c(CN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C11H9N5O2/c12-11-13-8(14-15-11)5-16-9(17)6-3-1-2-4-7(6)10(16)18/h1-4H,5H2,(H3,12,13,14,15)
InChIKeyXUZOXROUZQICEP-UHFFFAOYSA-N
XLogP0.18
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1237189
methyl 3-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methylbutanoyl]amino}-1H-1,2,4-triazole-5-carboxylate
CID 3963048
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-(1H-1,2,4-triazol-3-yl)butanamide
CID 659998
2-[2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 661216
2-(2-((5-amino-4H-1,2,4-triazol-3-yl)thio)ethyl)isoindoline-1,3-dione
CID 735118
2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-isoindole-1,3(2H)-dione
CID 1250695
3-(1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)propanamide
CID 2324609
2-(1H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 221080
2-(2-(1H-1,2,4-triazol-1-yl)ethyl)isoindoline-1,3-dione
CID 44379831
2-(5-benzyl-1H-1,2,4-triazol-3-yl)isoindole-1,3-dione
CID 1249502
2-{[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione
CID 1397542
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4H-[1,2,4]triazol-3-yl)-propionamide
CID 2789423

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione (CID 977538) is 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione is Nc1n[nH]c(CN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione?
The InChIKey is XUZOXROUZQICEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O2/c12-11-13-8(14-15-11)5-16-9(17)6-3-1-2-4-7(6)10(16)18/h1-4H,5H2,(H3,12,13,14,15).
What are the key properties of 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione?
2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione has a molecular weight of 243.23 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 977538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).