2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde

C9H6ClN3O — CID 174648512

IUPAC2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncnn1-c1cccc(Cl)c1
InChIInChI=1S/C9H6ClN3O/c10-7-2-1-3-8(4-7)13-9(5-14)11-6-12-13/h1-6H
InChIKeyRXHGWWGXYHBXRA-UHFFFAOYSA-N
MW207.62 g/mol
LogP1.73
Rot. Bonds2

About 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde

2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde (PubChem CID 174648512) has the molecular formula C9H6ClN3O and a molecular weight of 207.62 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde
PubChem CID174648512
Molecular FormulaC9H6ClN3O
Molecular Weight207.62 g/mol
Exact Mass207.02
IUPAC Name2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde
SMILESO=Cc1ncnn1-c1cccc(Cl)c1
InChIInChI=1S/C9H6ClN3O/c10-7-2-1-3-8(4-7)13-9(5-14)11-6-12-13/h1-6H
InChIKeyRXHGWWGXYHBXRA-UHFFFAOYSA-N
XLogP1.73
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde (CID 174648512) is 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde is O=Cc1ncnn1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is RXHGWWGXYHBXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O/c10-7-2-1-3-8(4-7)13-9(5-14)11-6-12-13/h1-6H.
What are the key properties of 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde?
2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 207.62 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 174648512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).