4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid

C23H19N7O4 — CID 170187314

IUPAC4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid
SMILESN/C(=C\N(N)c1ccc(C(=O)O)cc1)c1cccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)n1
InChIInChI=1S/C23H19N7O4/c24-18(12-29(25)16-8-4-14(5-9-16)22(31)32)19-2-1-3-20(26-19)21-13-30(28-27-21)17-10-6-15(7-11-17)23(33)34/h1-13H,24-25H2,(H,31,32)(H,33,34)/b18-12-
InChIKeyHHQNLVPQMDYWSZ-PDGQHHTCSA-N
MW457.45 g/mol
LogP2.36
Rot. Bonds7

About 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid

4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid (PubChem CID 170187314) has the molecular formula C23H19N7O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid
PubChem CID170187314
Molecular FormulaC23H19N7O4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid
SMILESN/C(=C\N(N)c1ccc(C(=O)O)cc1)c1cccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)n1
InChIInChI=1S/C23H19N7O4/c24-18(12-29(25)16-8-4-14(5-9-16)22(31)32)19-2-1-3-20(26-19)21-13-30(28-27-21)17-10-6-15(7-11-17)23(33)34/h1-13H,24-25H2,(H,31,32)(H,33,34)/b18-12-
InChIKeyHHQNLVPQMDYWSZ-PDGQHHTCSA-N
XLogP2.36
TPSA173.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid (CID 170187314) is 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid is N/C(=C\N(N)c1ccc(C(=O)O)cc1)c1cccc(-c2cn(-c3ccc(C(=O)O)cc3)nn2)n1.
What is the InChIKey of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid?
The InChIKey is HHQNLVPQMDYWSZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H19N7O4/c24-18(12-29(25)16-8-4-14(5-9-16)22(31)32)19-2-1-3-20(26-19)21-13-30(28-27-21)17-10-6-15(7-11-17)23(33)34/h1-13H,24-25H2,(H,31,32)(H,33,34)/b18-12-.
What are the key properties of 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid?
4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid has a molecular weight of 457.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(Z)-1-amino-2-(N-amino-4-carboxyanilino)ethenyl]-2-pyridinyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 170187314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).