1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde

C15H11N5O3 — CID 94943673

IUPAC1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1-c1cccnc1
InChIInChI=1S/C15H11N5O3/c21-10-14-15(12-2-1-7-16-8-12)19(18-17-14)9-11-3-5-13(6-4-11)20(22)23/h1-8,10H,9H2
InChIKeyCKOBXUBDCVZMOQ-UHFFFAOYSA-N
MW309.29 g/mol
LogP2.11
Rot. Bonds5

About 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde

1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde (PubChem CID 94943673) has the molecular formula C15H11N5O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
PubChem CID94943673
Molecular FormulaC15H11N5O3
Molecular Weight309.29 g/mol
Exact Mass309.09
IUPAC Name1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1-c1cccnc1
InChIInChI=1S/C15H11N5O3/c21-10-14-15(12-2-1-7-16-8-12)19(18-17-14)9-11-3-5-13(6-4-11)20(22)23/h1-8,10H,9H2
InChIKeyCKOBXUBDCVZMOQ-UHFFFAOYSA-N
XLogP2.11
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde (CID 94943673) is 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde is O=Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1-c1cccnc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde?
The InChIKey is CKOBXUBDCVZMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3/c21-10-14-15(12-2-1-7-16-8-12)19(18-17-14)9-11-3-5-13(6-4-11)20(22)23/h1-8,10H,9H2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde?
1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde has a molecular weight of 309.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde is sourced from PubChem (CID 94943673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).