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

C19H14N4O2 — CID 162671527

IUPAC4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid
SMILESCc1ccc2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2c1
InChIInChI=1S/C19H14N4O2/c1-12-2-3-15-9-20-10-18(16(15)8-12)23-11-17(21-22-23)13-4-6-14(7-5-13)19(24)25/h2-11H,1H3,(H,24,25)
InChIKeyIUUGYORBUIOUSZ-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.49
Rot. Bonds3

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

4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid (PubChem CID 162671527) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid
PubChem CID162671527
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid
SMILESCc1ccc2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2c1
InChIInChI=1S/C19H14N4O2/c1-12-2-3-15-9-20-10-18(16(15)8-12)23-11-17(21-22-23)13-4-6-14(7-5-13)19(24)25/h2-11H,1H3,(H,24,25)
InChIKeyIUUGYORBUIOUSZ-UHFFFAOYSA-N
XLogP3.49
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid (CID 162671527) is 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid is Cc1ccc2cncc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)c2c1.
What is the InChIKey of 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid?
The InChIKey is IUUGYORBUIOUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c1-12-2-3-15-9-20-10-18(16(15)8-12)23-11-17(21-22-23)13-4-6-14(7-5-13)19(24)25/h2-11H,1H3,(H,24,25).
What are the key properties of 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid?
4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid has a molecular weight of 330.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-methylisoquinolin-4-yl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 162671527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).