6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one

C12H12N4O3 — CID 767110

IUPAC6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(c1ncn[nH]1)C2
InChIInChI=1S/C12H12N4O3/c1-18-8-4-3-7-5-16(12-13-6-14-15-12)11(17)9(7)10(8)19-2/h3-4,6H,5H2,1-2H3,(H,13,14,15)
InChIKeyOOAAWTVQHQTEBG-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.98
Rot. Bonds3

About 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one

6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one (PubChem CID 767110) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one
PubChem CID767110
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one
SMILESCOc1ccc2c(c1OC)C(=O)N(c1ncn[nH]1)C2
InChIInChI=1S/C12H12N4O3/c1-18-8-4-3-7-5-16(12-13-6-14-15-12)11(17)9(7)10(8)19-2/h3-4,6H,5H2,1-2H3,(H,13,14,15)
InChIKeyOOAAWTVQHQTEBG-UHFFFAOYSA-N
XLogP0.98
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one (CID 767110) is 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one is COc1ccc2c(c1OC)C(=O)N(c1ncn[nH]1)C2.
What is the InChIKey of 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one?
The InChIKey is OOAAWTVQHQTEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-18-8-4-3-7-5-16(12-13-6-14-15-12)11(17)9(7)10(8)19-2/h3-4,6H,5H2,1-2H3,(H,13,14,15).
What are the key properties of 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one?
6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one has a molecular weight of 260.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(1H-1,2,4-triazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 767110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).