3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde

C18H15F2N3O2 — CID 21180395

IUPAC3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
SMILESCOc1ccc(-c2nc(-c3cccc(C=O)c3)n(CC(F)F)n2)cc1
InChIInChI=1S/C18H15F2N3O2/c1-25-15-7-5-13(6-8-15)17-21-18(23(22-17)10-16(19)20)14-4-2-3-12(9-14)11-24/h2-9,11,16H,10H2,1H3
InChIKeyXXVXJYNVPBZZKR-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.70
Rot. Bonds6

About 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde

3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde (PubChem CID 21180395) has the molecular formula C18H15F2N3O2 and a molecular weight of 343.33 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
PubChem CID21180395
Molecular FormulaC18H15F2N3O2
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde
SMILESCOc1ccc(-c2nc(-c3cccc(C=O)c3)n(CC(F)F)n2)cc1
InChIInChI=1S/C18H15F2N3O2/c1-25-15-7-5-13(6-8-15)17-21-18(23(22-17)10-16(19)20)14-4-2-3-12(9-14)11-24/h2-9,11,16H,10H2,1H3
InChIKeyXXVXJYNVPBZZKR-UHFFFAOYSA-N
XLogP3.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
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 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde?
The IUPAC name of 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde (CID 21180395) is 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde is COc1ccc(-c2nc(-c3cccc(C=O)c3)n(CC(F)F)n2)cc1.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde?
The InChIKey is XXVXJYNVPBZZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O2/c1-25-15-7-5-13(6-8-15)17-21-18(23(22-17)10-16(19)20)14-4-2-3-12(9-14)11-24/h2-9,11,16H,10H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde?
3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde has a molecular weight of 343.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzaldehyde is sourced from PubChem (CID 21180395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).