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

Name: 4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₁₄N₄O₄ — CID 162657226

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid
PubChem CID	162657226
Molecular Formula	C₂₀H₁₄N₄O₄
Molecular Weight	374.36 g/mol
Exact Mass	374.10
IUPAC Name	4-[1-(6-methoxycarbonylisoquinolin-4-yl)triazol-4-yl]benzoic acid
SMILES	COC(=O)c1ccc2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2c1
InChI	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)
InChIKey	DLJKGGKMYVCHDW-UHFFFAOYSA-N
XLogP	2.97
TPSA	107.20 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.36
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 162657226 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.