5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C22H16F6N6O — CID 53477088

IUPAC5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1nc(C(F)(F)F)nc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)c1C
InChIInChI=1S/C22H16F6N6O/c1-11-12(2)29-19(22(26,27)28)32-18(11)35-16-8-6-13(7-9-16)17-31-20(34-33-17)30-15-5-3-4-14(10-15)21(23,24)25/h3-10H,1-2H3,(H2,30,31,33,34)
InChIKeySHGFKHGLYAUMJF-UHFFFAOYSA-N
MW494.40 g/mol
LogP6.45
Rot. Bonds5

About 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53477088) has the molecular formula C22H16F6N6O and a molecular weight of 494.40 g/mol. Its IUPAC name is 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53477088
Molecular FormulaC22H16F6N6O
Molecular Weight494.40 g/mol
Exact Mass494.13
IUPAC Name5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1nc(C(F)(F)F)nc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)c1C
InChIInChI=1S/C22H16F6N6O/c1-11-12(2)29-19(22(26,27)28)32-18(11)35-16-8-6-13(7-9-16)17-31-20(34-33-17)30-15-5-3-4-14(10-15)21(23,24)25/h3-10H,1-2H3,(H2,30,31,33,34)
InChIKeySHGFKHGLYAUMJF-UHFFFAOYSA-N
XLogP6.45
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53477088) is 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1nc(C(F)(F)F)nc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)c1C.
What is the InChIKey of 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is SHGFKHGLYAUMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6O/c1-11-12(2)29-19(22(26,27)28)32-18(11)35-16-8-6-13(7-9-16)17-31-20(34-33-17)30-15-5-3-4-14(10-15)21(23,24)25/h3-10H,1-2H3,(H2,30,31,33,34).
What are the key properties of 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 494.40 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53477088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).