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

C17H12F2N4 — CID 139227237

IUPAC5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2=CC(c3ccc(F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C17H12F2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-10,15H,(H,20,21,22)
InChIKeySHJUCUJCXQDLHN-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.61
Rot. Bonds2

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

5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 139227237) has the molecular formula C17H12F2N4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID139227237
Molecular FormulaC17H12F2N4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2=CC(c3ccc(F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C17H12F2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-10,15H,(H,20,21,22)
InChIKeySHJUCUJCXQDLHN-UHFFFAOYSA-N
XLogP3.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 139227237) is 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2=CC(c3ccc(F)cc3)Nc3ncnn32)cc1.
What is the InChIKey of 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SHJUCUJCXQDLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-17(22-15)20-10-21-23/h1-10,15H,(H,20,21,22).
What are the key properties of 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 310.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 139227237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).