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

C20H15F3N6OS — CID 53372026

IUPAC5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCSc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H15F3N6OS/c1-31-19-24-10-9-16(26-19)30-15-7-5-12(6-8-15)17-27-18(29-28-17)25-14-4-2-3-13(11-14)20(21,22)23/h2-11H,1H3,(H2,25,27,28,29)
InChIKeyYZOYIILKRVJTOS-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.54
Rot. Bonds6

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

5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53372026) has the molecular formula C20H15F3N6OS and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53372026
Molecular FormulaC20H15F3N6OS
Molecular Weight444.44 g/mol
Exact Mass444.10
IUPAC Name5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCSc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H15F3N6OS/c1-31-19-24-10-9-16(26-19)30-15-7-5-12(6-8-15)17-27-18(29-28-17)25-14-4-2-3-13(11-14)20(21,22)23/h2-11H,1H3,(H2,25,27,28,29)
InChIKeyYZOYIILKRVJTOS-UHFFFAOYSA-N
XLogP5.54
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(9) 1H-1,2,4-triazol-3-yl-anilines 3-F3CO(C6H4) 4-Pyridine
CID 57339840
2-(Methylsulfanyl)-7-(4-phenoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 1482341
2-(Methylthio)-6-[4-(5-{[3-(trifluoromethyl)phenyl]amino}-4H-1,2,4-triazol-3-yl)-phenoxy]-pyrimidin-4-amine
CID 53328059
1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71575543
1-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71575322
N-[[3-(4-phenoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146291334
3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-(3-methoxyphenyl)pyridin-2-amine
CID 44405690
3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]-N-phenylpyridin-2-amine
CID 44405691
N-(3,5-difluorophenyl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 44405697
N-(3,5-difluorophenyl)-5-[2-(3,5-dimethoxyphenoxy)-3-pyridinyl]-1H-1,2,4-triazol-3-amine
CID 44405705
2-[4-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)phenoxy]-3-(trifluoromethyl)pyridine
CID 145961521
N-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
CID 53476185

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53372026) is 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is CSc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1.
What is the InChIKey of 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is YZOYIILKRVJTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6OS/c1-31-19-24-10-9-16(26-19)30-15-7-5-12(6-8-15)17-27-18(29-28-17)25-14-4-2-3-13(11-14)20(21,22)23/h2-11H,1H3,(H2,25,27,28,29).
What are the key properties of 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 444.44 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylsulfanylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53372026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).