4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid

C19H14N4O3 — CID 162659410

IUPAC4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1
InChIInChI=1S/C19H14N4O3/c24-19(25)14-6-8-16(9-7-14)23-11-15(21-22-23)12-26-17-5-1-3-13-4-2-10-20-18(13)17/h1-11H,12H2,(H,24,25)
InChIKeyBBJXTTRUMPVXFK-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.09
Rot. Bonds5

About 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid

4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid (PubChem CID 162659410) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid
PubChem CID162659410
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1
InChIInChI=1S/C19H14N4O3/c24-19(25)14-6-8-16(9-7-14)23-11-15(21-22-23)12-26-17-5-1-3-13-4-2-10-20-18(13)17/h1-11H,12H2,(H,24,25)
InChIKeyBBJXTTRUMPVXFK-UHFFFAOYSA-N
XLogP3.09
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid (CID 162659410) is 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(COc3cccc4cccnc34)nn2)cc1.
What is the InChIKey of 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid?
The InChIKey is BBJXTTRUMPVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c24-19(25)14-6-8-16(9-7-14)23-11-15(21-22-23)12-26-17-5-1-3-13-4-2-10-20-18(13)17/h1-11H,12H2,(H,24,25).
What are the key properties of 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid?
4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid has a molecular weight of 346.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(quinolin-8-yloxymethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 162659410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).