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

C20H15N5O2 — CID 162650762

IUPAC4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(Nc4ccccc4)nc3)nn2)cc1
InChIInChI=1S/C20H15N5O2/c26-20(27)15-8-6-14(7-9-15)18-13-25(24-23-18)17-10-11-19(21-12-17)22-16-4-2-1-3-5-16/h1-13H,(H,21,22)(H,26,27)
InChIKeyWPRHGFCYEJXCQB-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.77
Rot. Bonds5

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

4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid (PubChem CID 162650762) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid
PubChem CID162650762
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cn(-c3ccc(Nc4ccccc4)nc3)nn2)cc1
InChIInChI=1S/C20H15N5O2/c26-20(27)15-8-6-14(7-9-15)18-13-25(24-23-18)17-10-11-19(21-12-17)22-16-4-2-1-3-5-16/h1-13H,(H,21,22)(H,26,27)
InChIKeyWPRHGFCYEJXCQB-UHFFFAOYSA-N
XLogP3.77
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid (CID 162650762) is 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cn(-c3ccc(Nc4ccccc4)nc3)nn2)cc1.
What is the InChIKey of 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid?
The InChIKey is WPRHGFCYEJXCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2/c26-20(27)15-8-6-14(7-9-15)18-13-25(24-23-18)17-10-11-19(21-12-17)22-16-4-2-1-3-5-16/h1-13H,(H,21,22)(H,26,27).
What are the key properties of 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid?
4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid has a molecular weight of 357.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-anilino-3-pyridinyl)triazol-4-yl]benzoic acid is sourced from PubChem (CID 162650762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).