5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine

C17H12F2N4 — CID 139227223

IUPAC5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESFc1ccc(C2=Nc3nncn3C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C17H12F2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-10-20-22-17(23)21-15/h1-8,10,16H,9H2
InChIKeyIPJOPXWPBFLVSK-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.67
Rot. Bonds2

About 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine

5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 139227223) has the molecular formula C17H12F2N4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID139227223
Molecular FormulaC17H12F2N4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESFc1ccc(C2=Nc3nncn3C(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C17H12F2N4/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(19)8-4-12)23-10-20-22-17(23)21-15/h1-8,10,16H,9H2
InChIKeyIPJOPXWPBFLVSK-UHFFFAOYSA-N
XLogP3.67
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 75637357
7-(1H-indol-3-yl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine
CID 135511909
7-(3,4-dichlorophenyl)-5-(4-fluorophenyl)-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 75640847
(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
CID 139040547
3-[5-(4-fluorophenyl)-7-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
CID 75638987
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 66488449
(5S)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-2-phenyl-5,6-dihydroimidazo[1,2-a]pyrimidine
CID 7392449
2-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3144804
5-(4-fluorophenyl)-2-methyl-3-phenyl-7-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 17121149
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
(3R)-2-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7482196
(3R)-2-(2-bromophenyl)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazole
CID 7127302

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine (CID 139227223) is 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine is Fc1ccc(C2=Nc3nncn3C(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is IPJOPXWPBFLVSK-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)23-10-20-22-17(23)21-15/h1-8,10,16H,9H2.
What are the key properties of 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine?
5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 310.31 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 139227223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).