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

C17H14F3N3O3 — CID 11667722

IUPAC4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
SMILESCOc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1OC
InChIInChI=1S/C17H14F3N3O3/c1-24-15-8-3-11(9-16(15)25-2)14-10-23(22-21-14)12-4-6-13(7-5-12)26-17(18,19)20/h3-10H,1-2H3
InChIKeyGMFCATPFEZZWHI-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.85
Rot. Bonds5

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

4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole (PubChem CID 11667722) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
PubChem CID11667722
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole
SMILESCOc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1OC
InChIInChI=1S/C17H14F3N3O3/c1-24-15-8-3-11(9-16(15)25-2)14-10-23(22-21-14)12-4-6-13(7-5-12)26-17(18,19)20/h3-10H,1-2H3
InChIKeyGMFCATPFEZZWHI-UHFFFAOYSA-N
XLogP3.85
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole (CID 11667722) is 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole is COc1ccc(-c2cn(-c3ccc(OC(F)(F)F)cc3)nn2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole?
The InChIKey is GMFCATPFEZZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-24-15-8-3-11(9-16(15)25-2)14-10-23(22-21-14)12-4-6-13(7-5-12)26-17(18,19)20/h3-10H,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole?
4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole has a molecular weight of 365.31 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 11667722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).