2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde

C10H7F2N3O — CID 57214006

IUPAC2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
SMILESO=CC(c1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C10H7F2N3O/c11-6-1-2-7(9(12)3-6)8(4-16)10-13-5-14-15-10/h1-5,8H,(H,13,14,15)
InChIKeyGKXCKQXCHGJGFS-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.41
Rot. Bonds3

About 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde

2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde (PubChem CID 57214006) has the molecular formula C10H7F2N3O and a molecular weight of 223.18 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
PubChem CID57214006
Molecular FormulaC10H7F2N3O
Molecular Weight223.18 g/mol
Exact Mass223.06
IUPAC Name2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
SMILESO=CC(c1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C10H7F2N3O/c11-6-1-2-7(9(12)3-6)8(4-16)10-13-5-14-15-10/h1-5,8H,(H,13,14,15)
InChIKeyGKXCKQXCHGJGFS-UHFFFAOYSA-N
XLogP1.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.41
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 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The IUPAC name of 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde (CID 57214006) is 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The canonical SMILES for 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde is O=CC(c1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The InChIKey is GKXCKQXCHGJGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O/c11-6-1-2-7(9(12)3-6)8(4-16)10-13-5-14-15-10/h1-5,8H,(H,13,14,15).
What are the key properties of 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde has a molecular weight of 223.18 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-5-yl)acetaldehyde is sourced from PubChem (CID 57214006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).