2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione

C14H13N5O3 — CID 974848

IUPAC2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESNc1nncn1C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13N5O3/c15-14-17-16-8-19(14)11(20)6-3-7-18-12(21)9-4-1-2-5-10(9)13(18)22/h1-2,4-5,8H,3,6-7H2,(H2,15,17)
InChIKeyUUXGOGPAPRCZGI-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.58
Rot. Bonds4

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

2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 974848) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID974848
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESNc1nncn1C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13N5O3/c15-14-17-16-8-19(14)11(20)6-3-7-18-12(21)9-4-1-2-5-10(9)13(18)22/h1-2,4-5,8H,3,6-7H2,(H2,15,17)
InChIKeyUUXGOGPAPRCZGI-UHFFFAOYSA-N
XLogP0.58
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione (CID 974848) is 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione is Nc1nncn1C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is UUXGOGPAPRCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c15-14-17-16-8-19(14)11(20)6-3-7-18-12(21)9-4-1-2-5-10(9)13(18)22/h1-2,4-5,8H,3,6-7H2,(H2,15,17).
What are the key properties of 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 299.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1,2,4-triazol-4-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 974848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).