4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid

C20H14N4O4 — CID 162657226

IUPAC4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid
SMILESCOC(=O)c1ccc2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2c1
InChIInChI=1S/C20H14N4O4/c1-28-20(27)14-6-7-15-9-21-10-18(16(15)8-14)24-11-17(22-23-24)12-2-4-13(5-3-12)19(25)26/h2-11H,1H3,(H,25,26)
InChIKeyDLJKGGKMYVCHDW-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.97
Rot. Bonds4

About 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid

4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid (PubChem CID 162657226) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid
PubChem CID162657226
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Name4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid
SMILESCOC(=O)c1ccc2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2c1
InChIInChI=1S/C20H14N4O4/c1-28-20(27)14-6-7-15-9-21-10-18(16(15)8-14)24-11-17(22-23-24)12-2-4-13(5-3-12)19(25)26/h2-11H,1H3,(H,25,26)
InChIKeyDLJKGGKMYVCHDW-UHFFFAOYSA-N
XLogP2.97
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid (CID 162657226) is 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid is COC(=O)c1ccc2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2c1.
What is the InChIKey of 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid?
The InChIKey is DLJKGGKMYVCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c1-28-20(27)14-6-7-15-9-21-10-18(16(15)8-14)24-11-17(22-23-24)12-2-4-13(5-3-12)19(25)26/h2-11H,1H3,(H,25,26).
What are the key properties of 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid?
4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid has a molecular weight of 374.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 162657226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).