4-phenyl-1,2,4-triazole-3-carbaldehyde

C9H7N3O — CID 15707896

IUPAC4-phenyl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1-c1ccccc1
InChIInChI=1S/C9H7N3O/c13-6-9-11-10-7-12(9)8-4-2-1-3-5-8/h1-7H
InChIKeyQKXBTXPBQRIDNF-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.08
Rot. Bonds2

About 4-phenyl-1,2,4-triazole-3-carbaldehyde

4-phenyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 15707896) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-phenyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-phenyl-1,2,4-triazole-3-carbaldehyde
PubChem CID15707896
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name4-phenyl-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1nncn1-c1ccccc1
InChIInChI=1S/C9H7N3O/c13-6-9-11-10-7-12(9)8-4-2-1-3-5-8/h1-7H
InChIKeyQKXBTXPBQRIDNF-UHFFFAOYSA-N
XLogP1.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-phenyl-4H-1,2,4-triazole
CID 12216908
ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate
CID 6621748
1-Phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 12316056
1-phenyl-1H-imidazole-2-carbaldehyde
CID 6424701
(4-phenyl-4H-1,2,4-triazol-3-yl)methanamine
CID 24701192
2-(4-phenyl-4H-1,2,4-triazol-3-yl)acetonitrile
CID 4613256
(1-phenyl-1H-1,2,4-triazol-3-yl)methanol
CID 15707889
(4-phenyl-4H-1,2,4-triazol-3-yl)methanol
CID 15707894
3-(2-Methylpropyl)-4-phenyl-1,2,4-triazole
CID 115393287
4-(4-Fluorophenyl)-3-methyl-1,2,4-triazole
CID 137653706
3-cyclopropyl-4-phenyl-4H-1,2,4-triazole
CID 115393482
4-[3-(4-phenyl-4H-1,2,4-triazol-3-yl)propyl]morpholine
CID 56714438

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-phenyl-1,2,4-triazole-3-carbaldehyde (CID 15707896) is 4-phenyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-phenyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-phenyl-1,2,4-triazole-3-carbaldehyde is O=Cc1nncn1-c1ccccc1.
What is the InChIKey of 4-phenyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is QKXBTXPBQRIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-6-9-11-10-7-12(9)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 4-phenyl-1,2,4-triazole-3-carbaldehyde?
4-phenyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 173.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 15707896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).