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

C15H13N5O2 — CID 162665264

IUPAC4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCNc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1
InChIInChI=1S/C15H13N5O2/c1-16-14-7-6-12(8-17-14)20-9-13(18-19-20)10-2-4-11(5-3-10)15(21)22/h2-9H,1H3,(H,16,17)(H,21,22)
InChIKeyMAXZAXOELBPAMP-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.07
Rot. Bonds4

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

4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid (PubChem CID 162665264) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
PubChem CID162665264
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCNc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1
InChIInChI=1S/C15H13N5O2/c1-16-14-7-6-12(8-17-14)20-9-13(18-19-20)10-2-4-11(5-3-10)15(21)22/h2-9H,1H3,(H,16,17)(H,21,22)
InChIKeyMAXZAXOELBPAMP-UHFFFAOYSA-N
XLogP2.07
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid (CID 162665264) is 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid is CNc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1.
What is the InChIKey of 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid?
The InChIKey is MAXZAXOELBPAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-16-14-7-6-12(8-17-14)20-9-13(18-19-20)10-2-4-11(5-3-10)15(21)22/h2-9H,1H3,(H,16,17)(H,21,22).
What are the key properties of 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid?
4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(methylamino)-3-pyridinyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162665264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).