4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane

C27H35F2N3O2 — CID 155586751

IUPAC4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane
SMILESC=CCCCCc1nc(-c2ccc(C=O)cc2)nn1-c1ccc(OC(C)(F)F)cc1.CC.CC
InChIInChI=1S/C23H23F2N3O2.2C2H6/c1-3-4-5-6-7-21-26-22(18-10-8-17(16-29)9-11-18)27-28(21)19-12-14-20(15-13-19)30-23(2,24)25;2*1-2/h3,8-16H,1,4-7H2,2H3;2*1-2H3
InChIKeyKWQPEABDMIPFGV-UHFFFAOYSA-N
MW471.59 g/mol
LogP7.69
Rot. Bonds10

About 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane

4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane (PubChem CID 155586751) has the molecular formula C27H35F2N3O2 and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane.

Molecular Properties

Compound Name4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane
PubChem CID155586751
Molecular FormulaC27H35F2N3O2
Molecular Weight471.59 g/mol
Exact Mass471.27
IUPAC Name4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane
SMILESC=CCCCCc1nc(-c2ccc(C=O)cc2)nn1-c1ccc(OC(C)(F)F)cc1.CC.CC
InChIInChI=1S/C23H23F2N3O2.2C2H6/c1-3-4-5-6-7-21-26-22(18-10-8-17(16-29)9-11-18)27-28(21)19-12-14-20(15-13-19)30-23(2,24)25;2*1-2/h3,8-16H,1,4-7H2,2H3;2*1-2H3
InChIKeyKWQPEABDMIPFGV-UHFFFAOYSA-N
XLogP7.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane?
The IUPAC name of 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane (CID 155586751) is 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane.
What is the SMILES notation for 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane?
The canonical SMILES for 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane is C=CCCCCc1nc(-c2ccc(C=O)cc2)nn1-c1ccc(OC(C)(F)F)cc1.CC.CC.
What is the InChIKey of 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane?
The InChIKey is KWQPEABDMIPFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2.2C2H6/c1-3-4-5-6-7-21-26-22(18-10-8-17(16-29)9-11-18)27-28(21)19-12-14-20(15-13-19)30-23(2,24)25;2*1-2/h3,8-16H,1,4-7H2,2H3;2*1-2H3.
What are the key properties of 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane?
4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane has a molecular weight of 471.59 g/mol, XLogP of 7.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,1-difluoroethoxy)phenyl]-5-hex-5-enyl-1,2,4-triazol-3-yl]benzaldehyde;ethane is sourced from PubChem (CID 155586751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).