4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid

C21H16N4O3 — CID 162665310

IUPAC4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESCc1cc(Oc2ccccc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H16N4O3/c1-14-11-20(28-17-5-3-2-4-6-17)22-12-19(14)25-13-18(23-24-25)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27)
InChIKeyUGYQXJMVCIOPNG-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.13
Rot. Bonds5

About 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid

4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid (PubChem CID 162665310) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid
PubChem CID162665310
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESCc1cc(Oc2ccccc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H16N4O3/c1-14-11-20(28-17-5-3-2-4-6-17)22-12-19(14)25-13-18(23-24-25)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27)
InChIKeyUGYQXJMVCIOPNG-UHFFFAOYSA-N
XLogP4.13
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-2-carboxamide
CID 44218487
3-[4-(4-Pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356877
3-[1-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834055
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
3-[4-[4-(2,3-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834078
3-[4-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834106
isopropyl 4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484871
3-(4-Piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid
CID 155525420
3-[4-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834086
3-[4-[4-(2,6-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834093
4-(4-(4-Methoxyphenyl)-1h-1,2,3-triazol-1-yl)benzoic acid
CID 58156965
US10752596, Example 23
CID 138532230

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid (CID 162665310) is 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid is Cc1cc(Oc2ccccc2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid?
The InChIKey is UGYQXJMVCIOPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-14-11-20(28-17-5-3-2-4-6-17)22-12-19(14)25-13-18(23-24-25)15-7-9-16(10-8-15)21(26)27/h2-13H,1H3,(H,26,27).
What are the key properties of 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid?
4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 162665310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).