4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde

C10H9FN4O — CID 83889259

IUPAC4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde
SMILESCNc1nnc(C=O)n1-c1cccc(F)c1
InChIInChI=1S/C10H9FN4O/c1-12-10-14-13-9(6-16)15(10)8-4-2-3-7(11)5-8/h2-6H,1H3,(H,12,14)
InChIKeyNIXINKKEYQKEGY-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.26
Rot. Bonds3

About 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde

4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde (PubChem CID 83889259) has the molecular formula C10H9FN4O and a molecular weight of 220.21 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde
PubChem CID83889259
Molecular FormulaC10H9FN4O
Molecular Weight220.21 g/mol
Exact Mass220.08
IUPAC Name4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde
SMILESCNc1nnc(C=O)n1-c1cccc(F)c1
InChIInChI=1S/C10H9FN4O/c1-12-10-14-13-9(6-16)15(10)8-4-2-3-7(11)5-8/h2-6H,1H3,(H,12,14)
InChIKeyNIXINKKEYQKEGY-UHFFFAOYSA-N
XLogP1.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde (CID 83889259) is 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde is CNc1nnc(C=O)n1-c1cccc(F)c1.
What is the InChIKey of 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde?
The InChIKey is NIXINKKEYQKEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O/c1-12-10-14-13-9(6-16)15(10)8-4-2-3-7(11)5-8/h2-6H,1H3,(H,12,14).
What are the key properties of 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde?
4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde has a molecular weight of 220.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-5-(methylamino)-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83889259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).