5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H13F5N4O — CID 4174912

IUPAC5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C19H13F5N4O/c20-17(21)29-14-7-3-11(4-8-14)15-9-16(28-18(27-15)25-10-26-28)12-1-5-13(6-2-12)19(22,23)24/h1-10,16-17H,(H,25,26,27)
InChIKeyNGLDOGPGMGLXRC-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.95
Rot. Bonds4

About 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4174912) has the molecular formula C19H13F5N4O and a molecular weight of 408.33 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4174912
Molecular FormulaC19H13F5N4O
Molecular Weight408.33 g/mol
Exact Mass408.10
IUPAC Name5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)n3ncnc3N2)cc1
InChIInChI=1S/C19H13F5N4O/c20-17(21)29-14-7-3-11(4-8-14)15-9-16(28-18(27-15)25-10-26-28)12-1-5-13(6-2-12)19(22,23)24/h1-10,16-17H,(H,25,26,27)
InChIKeyNGLDOGPGMGLXRC-UHFFFAOYSA-N
XLogP4.95
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4174912) is 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)Oc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)n3ncnc3N2)cc1.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is NGLDOGPGMGLXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N4O/c20-17(21)29-14-7-3-11(4-8-14)15-9-16(28-18(27-15)25-10-26-28)12-1-5-13(6-2-12)19(22,23)24/h1-10,16-17H,(H,25,26,27).
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 408.33 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4174912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).