4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine

C19H14F3N7O — CID 53372024

IUPAC4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESNc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C19H14F3N7O/c20-19(21,22)12-2-1-3-13(10-12)25-18-27-16(28-29-18)11-4-6-14(7-5-11)30-15-8-9-24-17(23)26-15/h1-10H,(H2,23,24,26)(H2,25,27,28,29)
InChIKeyDJOKWKWORAOCTN-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.40
Rot. Bonds5

About 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine

4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (PubChem CID 53372024) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
PubChem CID53372024
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine
SMILESNc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C19H14F3N7O/c20-19(21,22)12-2-1-3-13(10-12)25-18-27-16(28-29-18)11-4-6-14(7-5-11)30-15-8-9-24-17(23)26-15/h1-10H,(H2,23,24,26)(H2,25,27,28,29)
InChIKeyDJOKWKWORAOCTN-UHFFFAOYSA-N
XLogP4.40
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.40
H-Bond Donors ≤ 53
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
(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
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-(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
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575640
N-[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine
CID 72725512
(1H-Indazol-5-yl)-[4-(4-trifluoromethoxyphenyl)pyrimidin-2-yl]amine
CID 76848956
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 86072920

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine (CID 53372024) is 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is Nc1nccc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1.
What is the InChIKey of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
The InChIKey is DJOKWKWORAOCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O/c20-19(21,22)12-2-1-3-13(10-12)25-18-27-16(28-29-18)11-4-6-14(7-5-11)30-15-8-9-24-17(23)26-15/h1-10H,(H2,23,24,26)(H2,25,27,28,29).
What are the key properties of 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine?
4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine has a molecular weight of 413.36 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine is sourced from PubChem (CID 53372024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).