4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole

C15H16F3N3O3 — CID 166393570

IUPAC4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole
SMILESCOC1(OC)CC(c2cn(-c3cccc(OC(F)(F)F)c3)nn2)C1
InChIInChI=1S/C15H16F3N3O3/c1-22-14(23-2)7-10(8-14)13-9-21(20-19-13)11-4-3-5-12(6-11)24-15(16,17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyONGSCVYDFXFEQZ-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.03
Rot. Bonds5

About 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole

4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole (PubChem CID 166393570) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole
PubChem CID166393570
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole
SMILESCOC1(OC)CC(c2cn(-c3cccc(OC(F)(F)F)c3)nn2)C1
InChIInChI=1S/C15H16F3N3O3/c1-22-14(23-2)7-10(8-14)13-9-21(20-19-13)11-4-3-5-12(6-11)24-15(16,17)18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyONGSCVYDFXFEQZ-UHFFFAOYSA-N
XLogP3.03
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole (CID 166393570) is 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole is COC1(OC)CC(c2cn(-c3cccc(OC(F)(F)F)c3)nn2)C1.
What is the InChIKey of 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole?
The InChIKey is ONGSCVYDFXFEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-22-14(23-2)7-10(8-14)13-9-21(20-19-13)11-4-3-5-12(6-11)24-15(16,17)18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole?
4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole has a molecular weight of 343.31 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethoxycyclobutyl)-1-[3-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 166393570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).