2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole

C16H13N3O — CID 18830214

IUPAC2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
SMILESCOc1ccccc1-c1nc2n(n1)Cc1ccccc1-2
InChIInChI=1S/C16H13N3O/c1-20-14-9-5-4-8-13(14)15-17-16-12-7-3-2-6-11(12)10-19(16)18-15/h2-9H,10H2,1H3
InChIKeyCARUDEDCLLOVGW-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.98
Rot. Bonds2

About 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole

2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole (PubChem CID 18830214) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
PubChem CID18830214
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole
SMILESCOc1ccccc1-c1nc2n(n1)Cc1ccccc1-2
InChIInChI=1S/C16H13N3O/c1-20-14-9-5-4-8-13(14)15-17-16-12-7-3-2-6-11(12)10-19(16)18-15/h2-9H,10H2,1H3
InChIKeyCARUDEDCLLOVGW-UHFFFAOYSA-N
XLogP2.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The IUPAC name of 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole (CID 18830214) is 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole.
What is the SMILES notation for 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The canonical SMILES for 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole is COc1ccccc1-c1nc2n(n1)Cc1ccccc1-2.
What is the InChIKey of 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
The InChIKey is CARUDEDCLLOVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-20-14-9-5-4-8-13(14)15-17-16-12-7-3-2-6-11(12)10-19(16)18-15/h2-9H,10H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole?
2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole has a molecular weight of 263.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole is sourced from PubChem (CID 18830214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).