3-phenyl-1H-1,2,4-triazole-5-carbaldehyde

C9H7N3O — CID 560811

IUPAC3-phenyl-1H-1,2,4-triazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H7N3O/c13-6-8-10-9(12-11-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
InChIKeyKGONHESTSCTJLO-UHFFFAOYSA-N
MW173.18 g/mol
LogP1.28
Rot. Bonds2

About 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde

3-phenyl-1H-1,2,4-triazole-5-carbaldehyde (PubChem CID 560811) has the molecular formula C9H7N3O and a molecular weight of 173.18 g/mol. Its IUPAC name is 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

Compound Name3-phenyl-1H-1,2,4-triazole-5-carbaldehyde
PubChem CID560811
Molecular FormulaC9H7N3O
Molecular Weight173.18 g/mol
Exact Mass173.06
IUPAC Name3-phenyl-1H-1,2,4-triazole-5-carbaldehyde
SMILESO=Cc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H7N3O/c13-6-8-10-9(12-11-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12)
InChIKeyKGONHESTSCTJLO-UHFFFAOYSA-N
XLogP1.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde?
The IUPAC name of 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde (CID 560811) is 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde.
What is the SMILES notation for 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde?
The canonical SMILES for 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde is O=Cc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde?
The InChIKey is KGONHESTSCTJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c13-6-8-10-9(12-11-8)7-4-2-1-3-5-7/h1-6H,(H,10,11,12).
What are the key properties of 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde?
3-phenyl-1H-1,2,4-triazole-5-carbaldehyde has a molecular weight of 173.18 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1H-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 560811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).