5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid

C16H11N3O4 — CID 94938925

IUPAC5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid
SMILESO=Cc1nnn(-c2ccc(O)c(C(=O)O)c2)c1-c1ccccc1
InChIInChI=1S/C16H11N3O4/c20-9-13-15(10-4-2-1-3-5-10)19(18-17-13)11-6-7-14(21)12(8-11)16(22)23/h1-9,21H,(H,22,23)
InChIKeyVXDJUUDPYLYKSJ-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.15
Rot. Bonds4

About 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid

5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid (PubChem CID 94938925) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid
PubChem CID94938925
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid
SMILESO=Cc1nnn(-c2ccc(O)c(C(=O)O)c2)c1-c1ccccc1
InChIInChI=1S/C16H11N3O4/c20-9-13-15(10-4-2-1-3-5-10)19(18-17-13)11-6-7-14(21)12(8-11)16(22)23/h1-9,21H,(H,22,23)
InChIKeyVXDJUUDPYLYKSJ-UHFFFAOYSA-N
XLogP2.15
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid (CID 94938925) is 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid is O=Cc1nnn(-c2ccc(O)c(C(=O)O)c2)c1-c1ccccc1.
What is the InChIKey of 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is VXDJUUDPYLYKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-9-13-15(10-4-2-1-3-5-10)19(18-17-13)11-6-7-14(21)12(8-11)16(22)23/h1-9,21H,(H,22,23).
What are the key properties of 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid?
5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 309.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 94938925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).