7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H11F3N4 — CID 4885195

IUPAC7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2=CC(c3ccc(F)c(F)c3)n3ncnc3N2)cc1
InChIInChI=1S/C17H11F3N4/c18-12-4-1-10(2-5-12)15-8-16(24-17(23-15)21-9-22-24)11-3-6-13(19)14(20)7-11/h1-9,16H,(H,21,22,23)
InChIKeyWJDHFPCNNKJVMY-UHFFFAOYSA-N
MW328.30 g/mol
LogP3.75
Rot. Bonds2

About 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4885195) has the molecular formula C17H11F3N4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4885195
Molecular FormulaC17H11F3N4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2=CC(c3ccc(F)c(F)c3)n3ncnc3N2)cc1
InChIInChI=1S/C17H11F3N4/c18-12-4-1-10(2-5-12)15-8-16(24-17(23-15)21-9-22-24)11-3-6-13(19)14(20)7-11/h1-9,16H,(H,21,22,23)
InChIKeyWJDHFPCNNKJVMY-UHFFFAOYSA-N
XLogP3.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4885195) is 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2=CC(c3ccc(F)c(F)c3)n3ncnc3N2)cc1.
What is the InChIKey of 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is WJDHFPCNNKJVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4/c18-12-4-1-10(2-5-12)15-8-16(24-17(23-15)21-9-22-24)11-3-6-13(19)14(20)7-11/h1-9,16H,(H,21,22,23).
What are the key properties of 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 328.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4885195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).