5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H15FN4 — CID 2947163

IUPAC5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H15FN4/c18-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-9,11,15-16H,10H2,(H,19,20,21)
InChIKeyAIVYERHOQDMJPY-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.56
Rot. Bonds2

About 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2947163) has the molecular formula C17H15FN4 and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2947163
Molecular FormulaC17H15FN4
Molecular Weight294.33 g/mol
Exact Mass294.13
IUPAC Name5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1
InChIInChI=1S/C17H15FN4/c18-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-9,11,15-16H,10H2,(H,19,20,21)
InChIKeyAIVYERHOQDMJPY-UHFFFAOYSA-N
XLogP3.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Methylphenyl)-7-phenyl-4,7-dihydro(1,2,4)triazolo(1,5-A)pyrimidine
CID 3803996
5,7-Diphenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 598916
5,7-Bis(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 663132
Hbf-0259
CID 4165150
7-(4-Ethylphenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3794549
(5E)-5-benzylidene-9-phenyl-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline
CID 135512338
(5E)-5-(4-fluorobenzylidene)-9-(4-fluorophenyl)-4,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline
CID 135512388
5-(3-Bromophenyl)-7-(2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 135732805
(5S,7R)-5-(3-bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136268869
(5S,7R)-5-(3-bromo-5-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136268873
(5S,7R)-7-(3-bromo-2,6-difluorophenyl)-5-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136268880
5-(3-Bromo-5-fluorophenyl)-7-(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
CID 136628579

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2947163) is 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2CC(c3ccccc3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is AIVYERHOQDMJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4/c18-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)22-17(21-15)19-11-20-22/h1-9,11,15-16H,10H2,(H,19,20,21).
What are the key properties of 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 294.33 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2947163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).