1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

C20H19FN4O2 — CID 7370350

IUPAC1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(C)=O)cc1
InChIInChI=1S/C20H19FN4O2/c1-13(26)24-18(14-5-9-17(27-2)10-6-14)11-19(25-20(24)22-12-23-25)15-3-7-16(21)8-4-15/h3-10,12,18-19H,11H2,1-2H3/t18-,19+/m1/s1
InChIKeyPIONEWNMTBYKTG-MOPGFXCFSA-N
MW366.40 g/mol
LogP3.51
Rot. Bonds3

About 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 7370350) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
PubChem CID7370350
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
SMILESCOc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(C)=O)cc1
InChIInChI=1S/C20H19FN4O2/c1-13(26)24-18(14-5-9-17(27-2)10-6-14)11-19(25-20(24)22-12-23-25)15-3-7-16(21)8-4-15/h3-10,12,18-19H,11H2,1-2H3/t18-,19+/m1/s1
InChIKeyPIONEWNMTBYKTG-MOPGFXCFSA-N
XLogP3.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone with MolForge

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Related Compounds

5-[2-(Difluoromethoxy)phenyl]-7-(4-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3237039
5-(4-Ethoxyphenyl)-7-(2-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3823313
5-(4-Fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662456
7-(2-Methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662654
7-(2-Methoxyphenyl)-5-(3-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947164
5-[2-(Difluoromethoxy)phenyl]-7-(2-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3239793
5-(4-Methoxyphenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3640632
5,7-Bis(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3734625
N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 3745344
5-(4-Ethoxyphenyl)-7-(4-methoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3829470
Methyl 4-(5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenyl ether
CID 4087450
5-(4-Methoxyphenyl)-7-(3-methylphenyl)-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5158992

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 7370350) is 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3ncnc3N2C(C)=O)cc1.
What is the InChIKey of 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
The InChIKey is PIONEWNMTBYKTG-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-13(26)24-18(14-5-9-17(27-2)10-6-14)11-19(25-20(24)22-12-23-25)15-3-7-16(21)8-4-15/h3-10,12,18-19H,11H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?
1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 366.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 7370350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).