3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid

C18H14N4O3 — CID 136859401

IUPAC3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid
SMILESO=C(O)CCc1nc2ccccc2c2nnc(-c3ccccc3O)n12
InChIInChI=1S/C18H14N4O3/c23-14-8-4-2-6-12(14)18-21-20-17-11-5-1-3-7-13(11)19-15(22(17)18)9-10-16(24)25/h1-8,23H,9-10H2,(H,24,25)
InChIKeyBXBXTDJNGGCABI-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.67
Rot. Bonds4

About 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid

3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid (PubChem CID 136859401) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid
PubChem CID136859401
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid
SMILESO=C(O)CCc1nc2ccccc2c2nnc(-c3ccccc3O)n12
InChIInChI=1S/C18H14N4O3/c23-14-8-4-2-6-12(14)18-21-20-17-11-5-1-3-7-13(11)19-15(22(17)18)9-10-16(24)25/h1-8,23H,9-10H2,(H,24,25)
InChIKeyBXBXTDJNGGCABI-UHFFFAOYSA-N
XLogP2.67
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid (CID 136859401) is 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid is O=C(O)CCc1nc2ccccc2c2nnc(-c3ccccc3O)n12.
What is the InChIKey of 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid?
The InChIKey is BXBXTDJNGGCABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-14-8-4-2-6-12(14)18-21-20-17-11-5-1-3-7-13(11)19-15(22(17)18)9-10-16(24)25/h1-8,23H,9-10H2,(H,24,25).
What are the key properties of 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid?
3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid has a molecular weight of 334.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]propanoic acid is sourced from PubChem (CID 136859401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).