1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole

C18H16F3N3O3 — CID 22341583

IUPAC1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole
SMILESCOc1ccc(-c2nc(OCC(F)(F)F)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H16F3N3O3/c1-25-14-7-3-12(4-8-14)16-22-17(27-11-18(19,20)21)23-24(16)13-5-9-15(26-2)10-6-13/h3-10H,11H2,1-2H3
InChIKeyYBEGHAAVDAFSSE-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.89
Rot. Bonds6

About 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole

1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole (PubChem CID 22341583) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole.

Molecular Properties

Compound Name1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole
PubChem CID22341583
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole
SMILESCOc1ccc(-c2nc(OCC(F)(F)F)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H16F3N3O3/c1-25-14-7-3-12(4-8-14)16-22-17(27-11-18(19,20)21)23-24(16)13-5-9-15(26-2)10-6-13/h3-10H,11H2,1-2H3
InChIKeyYBEGHAAVDAFSSE-UHFFFAOYSA-N
XLogP3.89
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

PS-13 C-11
CID 138320044
Asp-6537
CID 9922739
2-{3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-phenyl-1H-1,2,4-triazol-5-yl}phenol
CID 135437607
1-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6473372
1-(4-methoxyphenyl)-5-phenyl-1H-tetrazole
CID 759777
6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 164613485
6-(4-methoxyphenyl)-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 164628688
3-[4-[5-butyl-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166626201
3-[4-[5-butyl-1-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 166631239
5-(3-Methoxy-phenyl)-1-(4-methoxy-phenyl)-1H-tetrazole
CID 649149
1-(3-ethoxyphenyl)-5-(4-methoxyphenyl)-1H-tetrazole
CID 665835
3-(4-Ethoxy-phenyl)-4,5-diphenyl-4H-[1,2,4]triazole
CID 798145

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole?
The IUPAC name of 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole (CID 22341583) is 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole.
What is the SMILES notation for 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole?
The canonical SMILES for 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole is COc1ccc(-c2nc(OCC(F)(F)F)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole?
The InChIKey is YBEGHAAVDAFSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-25-14-7-3-12(4-8-14)16-22-17(27-11-18(19,20)21)23-24(16)13-5-9-15(26-2)10-6-13/h3-10H,11H2,1-2H3.
What are the key properties of 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole?
1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole has a molecular weight of 379.34 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole is sourced from PubChem (CID 22341583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).