7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C19H20N4O4 — CID 166293074

IUPAC7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCOc1cc2ccc(CN3Cc4nncn4CC3C(=O)O)cc2cc1OC
InChIInChI=1S/C19H20N4O4/c1-26-16-6-13-4-3-12(5-14(13)7-17(16)27-2)8-22-10-18-21-20-11-23(18)9-15(22)19(24)25/h3-7,11,15H,8-10H2,1-2H3,(H,24,25)
InChIKeyFXDDWTMGBIYDAH-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.92
Rot. Bonds5

About 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 166293074) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
PubChem CID166293074
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
SMILESCOc1cc2ccc(CN3Cc4nncn4CC3C(=O)O)cc2cc1OC
InChIInChI=1S/C19H20N4O4/c1-26-16-6-13-4-3-12(5-14(13)7-17(16)27-2)8-22-10-18-21-20-11-23(18)9-15(22)19(24)25/h3-7,11,15H,8-10H2,1-2H3,(H,24,25)
InChIKeyFXDDWTMGBIYDAH-UHFFFAOYSA-N
XLogP1.92
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The IUPAC name of 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 166293074) is 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is COc1cc2ccc(CN3Cc4nncn4CC3C(=O)O)cc2cc1OC.
What is the InChIKey of 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
The InChIKey is FXDDWTMGBIYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-26-16-6-13-4-3-12(5-14(13)7-17(16)27-2)8-22-10-18-21-20-11-23(18)9-15(22)19(24)25/h3-7,11,15H,8-10H2,1-2H3,(H,24,25).
What are the key properties of 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?
7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6,7-dimethoxynaphthalen-2-yl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 166293074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).