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

C21H21ClN4O — CID 7370374

IUPAC1-[(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
SMILESCC(C)C(=O)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H21ClN4O/c1-14(2)20(27)25-18(15-6-4-3-5-7-15)12-19(26-21(25)23-13-24-26)16-8-10-17(22)11-9-16/h3-11,13-14,18-19H,12H2,1-2H3/t18-,19+/m1/s1
InChIKeyAJRPVOILXHBQOX-MOPGFXCFSA-N
MW380.88 g/mol
LogP4.65
Rot. Bonds3

About 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

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 (PubChem CID 7370374) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID7370374
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name1-[(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
SMILESCC(C)C(=O)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H21ClN4O/c1-14(2)20(27)25-18(15-6-4-3-5-7-15)12-19(26-21(25)23-13-24-26)16-8-10-17(22)11-9-16/h3-11,13-14,18-19H,12H2,1-2H3/t18-,19+/m1/s1
InChIKeyAJRPVOILXHBQOX-MOPGFXCFSA-N
XLogP4.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-methyl-1-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370228
1-[(5R,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 7370463
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
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-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 7370377
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-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 7370489
[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(2-nitrophenyl)methanone
CID 41339895
1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 6501200
[(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone
CID 7370409
1-[7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 6501219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1c2ncnn2[C@H](c2ccc(Cl)cc2)C[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is AJRPVOILXHBQOX-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-14(2)20(27)25-18(15-6-4-3-5-7-15)12-19(26-21(25)23-13-24-26)16-8-10-17(22)11-9-16/h3-11,13-14,18-19H,12H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 380.88 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7370374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).