1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one

C22H23ClN4O — CID 7370387

IUPAC1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H23ClN4O/c1-15(2)12-21(28)26-19(16-6-4-3-5-7-16)13-20(27-22(26)24-14-25-27)17-8-10-18(23)11-9-17/h3-11,14-15,19-20H,12-13H2,1-2H3/t19-,20-/m1/s1
InChIKeyKMYNLSGYVDTQBO-WOJBJXKFSA-N
MW394.91 g/mol
LogP5.05
Rot. Bonds4

About 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one

1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one (PubChem CID 7370387) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
PubChem CID7370387
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C22H23ClN4O/c1-15(2)12-21(28)26-19(16-6-4-3-5-7-16)13-20(27-22(26)24-14-25-27)17-8-10-18(23)11-9-17/h3-11,14-15,19-20H,12-13H2,1-2H3/t19-,20-/m1/s1
InChIKeyKMYNLSGYVDTQBO-WOJBJXKFSA-N
XLogP5.05
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 7369333
1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 7370377
1-[(5R,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370707
1-[(5R,7S)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 7370374
1-[5-(4-chlorophenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one
CID 45136763
1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one
CID 6501206
1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370361
1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370678
1-[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one
CID 7370735
1-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370457
1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7369308
1-[(5S,7S)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
CID 7369326

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one (CID 7370387) is 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one?
The InChIKey is KMYNLSGYVDTQBO-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15(2)12-21(28)26-19(16-6-4-3-5-7-16)13-20(27-22(26)24-14-25-27)17-8-10-18(23)11-9-17/h3-11,14-15,19-20H,12-13H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one?
1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one has a molecular weight of 394.91 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 7370387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).