1-(2-aminophenyl)triazole-4-carbaldehyde

C9H8N4O — CID 117167787

IUPAC1-(2-aminophenyl)triazole-4-carbaldehyde
SMILESNc1ccccc1-n1cc(C=O)nn1
InChIInChI=1S/C9H8N4O/c10-8-3-1-2-4-9(8)13-5-7(6-14)11-12-13/h1-6H,10H2
InChIKeyKYIRRFOIJPNVFC-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.66
Rot. Bonds2

About 1-(2-aminophenyl)triazole-4-carbaldehyde

1-(2-aminophenyl)triazole-4-carbaldehyde (PubChem CID 117167787) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 1-(2-aminophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-aminophenyl)triazole-4-carbaldehyde
PubChem CID117167787
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name1-(2-aminophenyl)triazole-4-carbaldehyde
SMILESNc1ccccc1-n1cc(C=O)nn1
InChIInChI=1S/C9H8N4O/c10-8-3-1-2-4-9(8)13-5-7(6-14)11-12-13/h1-6H,10H2
InChIKeyKYIRRFOIJPNVFC-UHFFFAOYSA-N
XLogP0.66
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-aminophenyl)triazole-4-carbaldehyde (CID 117167787) is 1-(2-aminophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-aminophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-aminophenyl)triazole-4-carbaldehyde is Nc1ccccc1-n1cc(C=O)nn1.
What is the InChIKey of 1-(2-aminophenyl)triazole-4-carbaldehyde?
The InChIKey is KYIRRFOIJPNVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c10-8-3-1-2-4-9(8)13-5-7(6-14)11-12-13/h1-6H,10H2.
What are the key properties of 1-(2-aminophenyl)triazole-4-carbaldehyde?
1-(2-aminophenyl)triazole-4-carbaldehyde has a molecular weight of 188.19 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 117167787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).