4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid

C15H10N4O3 — CID 82199993

IUPAC4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid
SMILESO=Cc1nnn(-c2ccc(C(=O)O)cc2)c1-c1ccncc1
InChIInChI=1S/C15H10N4O3/c20-9-13-14(10-5-7-16-8-6-10)19(18-17-13)12-3-1-11(2-4-12)15(21)22/h1-9H,(H,21,22)
InChIKeyDGZBCZVZHCZYHZ-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.84
Rot. Bonds4

About 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid

4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid (PubChem CID 82199993) has the molecular formula C15H10N4O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid
PubChem CID82199993
Molecular FormulaC15H10N4O3
Molecular Weight294.27 g/mol
Exact Mass294.08
IUPAC Name4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid
SMILESO=Cc1nnn(-c2ccc(C(=O)O)cc2)c1-c1ccncc1
InChIInChI=1S/C15H10N4O3/c20-9-13-14(10-5-7-16-8-6-10)19(18-17-13)12-3-1-11(2-4-12)15(21)22/h1-9H,(H,21,22)
InChIKeyDGZBCZVZHCZYHZ-UHFFFAOYSA-N
XLogP1.84
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198767
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid
CID 94938925
5-pyridin-4-yl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220879
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
1-(5-hydroxynaphthalen-1-yl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 94938119
3-[5-(3-fluorophenyl)-4-formyltriazol-1-yl]benzoic acid
CID 94937799
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335493
4-(4-formyltriazol-1-yl)benzoic acid
CID 87756439
4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid
CID 82369565
2-[4-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]phenyl]acetic acid
CID 94935955

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid (CID 82199993) is 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid is O=Cc1nnn(-c2ccc(C(=O)O)cc2)c1-c1ccncc1.
What is the InChIKey of 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid?
The InChIKey is DGZBCZVZHCZYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3/c20-9-13-14(10-5-7-16-8-6-10)19(18-17-13)12-3-1-11(2-4-12)15(21)22/h1-9H,(H,21,22).
What are the key properties of 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid?
4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid has a molecular weight of 294.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 82199993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).