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

C13H13N5O2 — CID 63330270

IUPAC5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
SMILESCn1cnnc1CCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C13H13N5O2/c1-17-7-15-16-11(17)4-5-18-12(19)9-3-2-8(14)6-10(9)13(18)20/h2-3,6-7H,4-5,14H2,1H3
InChIKeyRTOTWBZJXFFHCN-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.24
Rot. Bonds3

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

5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 63330270) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
PubChem CID63330270
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
SMILESCn1cnnc1CCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C13H13N5O2/c1-17-7-15-16-11(17)4-5-18-12(19)9-3-2-8(14)6-10(9)13(18)20/h2-3,6-7H,4-5,14H2,1H3
InChIKeyRTOTWBZJXFFHCN-UHFFFAOYSA-N
XLogP0.24
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione (CID 63330270) is 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione is Cn1cnnc1CCN1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
The InChIKey is RTOTWBZJXFFHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-17-7-15-16-11(17)4-5-18-12(19)9-3-2-8(14)6-10(9)13(18)20/h2-3,6-7H,4-5,14H2,1H3.
What are the key properties of 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione?
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 271.28 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 63330270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).