3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol

C20H15F3N4O3 — CID 136674305

IUPAC3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1cccc(C2=C[C@H](c3ccc4c(c3)OCCO4)n3nc(C(F)(F)F)nc3N2)c1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)18-25-19-24-14(11-2-1-3-13(28)8-11)10-15(27(19)26-18)12-4-5-16-17(9-12)30-7-6-29-16/h1-5,8-10,15,28H,6-7H2,(H,24,25,26)/t15-/m1/s1
InChIKeyCSEAYKHGLRTRHY-OAHLLOKOSA-N
MW416.36 g/mol
LogP3.83
Rot. Bonds2

About 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol

3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 136674305) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID136674305
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1cccc(C2=C[C@H](c3ccc4c(c3)OCCO4)n3nc(C(F)(F)F)nc3N2)c1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)18-25-19-24-14(11-2-1-3-13(28)8-11)10-15(27(19)26-18)12-4-5-16-17(9-12)30-7-6-29-16/h1-5,8-10,15,28H,6-7H2,(H,24,25,26)/t15-/m1/s1
InChIKeyCSEAYKHGLRTRHY-OAHLLOKOSA-N
XLogP3.83
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol (CID 136674305) is 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol is Oc1cccc(C2=C[C@H](c3ccc4c(c3)OCCO4)n3nc(C(F)(F)F)nc3N2)c1.
What is the InChIKey of 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is CSEAYKHGLRTRHY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)18-25-19-24-14(11-2-1-3-13(28)8-11)10-15(27(19)26-18)12-4-5-16-17(9-12)30-7-6-29-16/h1-5,8-10,15,28H,6-7H2,(H,24,25,26)/t15-/m1/s1.
What are the key properties of 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol?
3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 416.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 136674305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).