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

C12H11N5O4S — CID 9146573

IUPAC2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione
SMILESNc1n[nH]c(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C12H11N5O4S/c13-11-14-12(16-15-11)22(20,21)6-5-17-9(18)7-3-1-2-4-8(7)10(17)19/h1-4H,5-6H2,(H3,13,14,15,16)
InChIKeyQHIGGKYVUVLMDZ-UHFFFAOYSA-N
MW321.32 g/mol
LogP-0.54
Rot. Bonds4

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

2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione (PubChem CID 9146573) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione
PubChem CID9146573
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC Name2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione
SMILESNc1n[nH]c(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C12H11N5O4S/c13-11-14-12(16-15-11)22(20,21)6-5-17-9(18)7-3-1-2-4-8(7)10(17)19/h1-4H,5-6H2,(H3,13,14,15,16)
InChIKeyQHIGGKYVUVLMDZ-UHFFFAOYSA-N
XLogP-0.54
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
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-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione (CID 9146573) is 2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione is Nc1n[nH]c(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione?
The InChIKey is QHIGGKYVUVLMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S/c13-11-14-12(16-15-11)22(20,21)6-5-17-9(18)7-3-1-2-4-8(7)10(17)19/h1-4H,5-6H2,(H3,13,14,15,16).
What are the key properties of 2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione?
2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione has a molecular weight of 321.32 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfonyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 9146573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).