4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C26H23ClN5O4+ — CID 144970070

IUPAC4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cncn3)c[n+]2O)cc1
InChIInChI=1S/C26H22ClN5O4/c27-19-6-10-23(31-15-28-14-29-31)21(12-19)18-5-9-24(32(36)13-18)22(11-16-1-2-16)25(33)30-20-7-3-17(4-8-20)26(34)35/h3-10,12-16,22H,1-2,11H2,(H2-,30,33,34,35,36)/p+1
InChIKeyNJDQMZGWNZGZRF-UHFFFAOYSA-O
MW504.95 g/mol
LogP4.33
Rot. Bonds8

About 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 144970070) has the molecular formula C26H23ClN5O4+ and a molecular weight of 504.95 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
PubChem CID144970070
Molecular FormulaC26H23ClN5O4+
Molecular Weight504.95 g/mol
Exact Mass504.14
IUPAC Name4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cncn3)c[n+]2O)cc1
InChIInChI=1S/C26H22ClN5O4/c27-19-6-10-23(31-15-28-14-29-31)21(12-19)18-5-9-24(32(36)13-18)22(11-16-1-2-16)25(33)30-20-7-3-17(4-8-20)26(34)35/h3-10,12-16,22H,1-2,11H2,(H2-,30,33,34,35,36)/p+1
InChIKeyNJDQMZGWNZGZRF-UHFFFAOYSA-O
XLogP4.33
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 144970070) is 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3cc(Cl)ccc3-n3cncn3)c[n+]2O)cc1.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is NJDQMZGWNZGZRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22ClN5O4/c27-19-6-10-23(31-15-28-14-29-31)21(12-19)18-5-9-24(32(36)13-18)22(11-16-1-2-16)25(33)30-20-7-3-17(4-8-20)26(34)35/h3-10,12-16,22H,1-2,11H2,(H2-,30,33,34,35,36)/p+1.
What are the key properties of 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 504.95 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 144970070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).