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

C20H15F3N6O — CID 53475861

IUPAC5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H15F3N6O/c1-12-24-10-9-17(25-12)30-16-7-5-13(6-8-16)18-27-19(29-28-18)26-15-4-2-3-14(11-15)20(21,22)23/h2-11H,1H3,(H2,26,27,28,29)
InChIKeyXCHYYBSOWCDCQG-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.12
Rot. Bonds5

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

5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53475861) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53475861
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H15F3N6O/c1-12-24-10-9-17(25-12)30-16-7-5-13(6-8-16)18-27-19(29-28-18)26-15-4-2-3-14(11-15)20(21,22)23/h2-11H,1H3,(H2,26,27,28,29)
InChIKeyXCHYYBSOWCDCQG-UHFFFAOYSA-N
XLogP5.12
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(9) 1H-1,2,4-triazol-3-yl-anilines 3-F3CO(C6H4) 4-Pyridine
CID 57339840
(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
5-chloro-4-(2-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
CID 155516408
5-chloro-4-(4-fluorophenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-amine
CID 155538361
N-[(E)-(3-aminophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604945
1-(3-methoxyphenyl)-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604949
N-(3,5-dimethoxyphenyl)-3-[3-(3-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 11166006
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-[4-(trifluoromethyl)phenyl]urea
CID 71575213
1-[4-(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71575215
1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71575543
1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 71575546

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53475861) is 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1.
What is the InChIKey of 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is XCHYYBSOWCDCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c1-12-24-10-9-17(25-12)30-16-7-5-13(6-8-16)18-27-19(29-28-18)26-15-4-2-3-14(11-15)20(21,22)23/h2-11H,1H3,(H2,26,27,28,29).
What are the key properties of 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 412.38 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylpyrimidin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53475861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).