5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine

C32H22F6N8O4 — CID 158457418

IUPAC5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine
SMILESNc1nnc(Oc2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1.Nc1nnc(Oc2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1
InChIInChI=1S/2C16H11F3N4O2/c2*17-16(18,19)25-12-8-4-7-11(9-12)24-14-13(21-15(20)23-22-14)10-5-2-1-3-6-10/h2*1-9H,(H2,20,21,23)
InChIKeyHETALSOOJUGRET-UHFFFAOYSA-N
MW696.57 g/mol
LogP7.62
Rot. Bonds8

About 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine

5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine (PubChem CID 158457418) has the molecular formula C32H22F6N8O4 and a molecular weight of 696.57 g/mol. Its IUPAC name is 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine
PubChem CID158457418
Molecular FormulaC32H22F6N8O4
Molecular Weight696.57 g/mol
Exact Mass696.17
IUPAC Name5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine
SMILESNc1nnc(Oc2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1.Nc1nnc(Oc2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1
InChIInChI=1S/2C16H11F3N4O2/c2*17-16(18,19)25-12-8-4-7-11(9-12)24-14-13(21-15(20)23-22-14)10-5-2-1-3-6-10/h2*1-9H,(H2,20,21,23)
InChIKeyHETALSOOJUGRET-UHFFFAOYSA-N
XLogP7.62
TPSA166.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.57
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

5-phenyl-6-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-amine
CID 71238624
6-(2-fluorophenoxy)-5-phenyl-1,2,4-triazin-3-amine
CID 67363393
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
6-(2,4-dichlorophenoxy)-5-phenyl-1,2,4-triazin-3-amine
CID 67363152
5-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 22326853
6-phenyl-5-(1,1,2-trifluoroethoxy)-1,2,4-triazin-3-amine
CID 71238623
4-[2-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazol-2-amine
CID 71463182
4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 146742138
6-(3-fluorophenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 158796576
6-[3-methoxy-5-(trifluoromethyl)phenyl]-5-phenyl-1,2,4-triazin-3-amine
CID 53353513
2-methyl-4-[3-(trifluoromethoxy)phenyl]imidazole-1,5-diamine
CID 107105132

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine?
The IUPAC name of 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine (CID 158457418) is 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine is Nc1nnc(Oc2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1.Nc1nnc(Oc2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1.
What is the InChIKey of 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine?
The InChIKey is HETALSOOJUGRET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11F3N4O2/c2*17-16(18,19)25-12-8-4-7-11(9-12)24-14-13(21-15(20)23-22-14)10-5-2-1-3-6-10/h2*1-9H,(H2,20,21,23).
What are the key properties of 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine?
5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine has a molecular weight of 696.57 g/mol, XLogP of 7.62, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-6-[3-(trifluoromethoxy)phenoxy]-1,2,4-triazin-3-amine is sourced from PubChem (CID 158457418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).