2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione

C12H10N4O2 — CID 54880599

IUPAC2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C12H10N4O2/c17-11-5-8-3-1-2-4-9(8)12(18)16(11)6-10-13-7-14-15-10/h1-4,7H,5-6H2,(H,13,14,15)
InChIKeyBNNCPUWJZGVZML-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.53
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione

2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione (PubChem CID 54880599) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
PubChem CID54880599
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1ncn[nH]1
InChIInChI=1S/C12H10N4O2/c17-11-5-8-3-1-2-4-9(8)12(18)16(11)6-10-13-7-14-15-10/h1-4,7H,5-6H2,(H,13,14,15)
InChIKeyBNNCPUWJZGVZML-UHFFFAOYSA-N
XLogP0.53
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione (CID 54880599) is 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is BNNCPUWJZGVZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c17-11-5-8-3-1-2-4-9(8)12(18)16(11)6-10-13-7-14-15-10/h1-4,7H,5-6H2,(H,13,14,15).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione?
2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 242.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 54880599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).