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

C23H25ClN4O2 — CID 7370701

IUPAC1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O2/c1-3-4-9-22(29)27-19(16-10-12-17(24)13-11-16)14-20(28-23(27)25-15-26-28)18-7-5-6-8-21(18)30-2/h5-8,10-13,15,19-20H,3-4,9,14H2,1-2H3/t19-,20+/m0/s1
InChIKeyOWEKXOURCQVWPV-VQTJNVASSA-N
MW424.93 g/mol
LogP5.20
Rot. Bonds6

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

1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one (PubChem CID 7370701) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
PubChem CID7370701
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
SMILESCCCCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O2/c1-3-4-9-22(29)27-19(16-10-12-17(24)13-11-16)14-20(28-23(27)25-15-26-28)18-7-5-6-8-21(18)30-2/h5-8,10-13,15,19-20H,3-4,9,14H2,1-2H3/t19-,20+/m0/s1
InChIKeyOWEKXOURCQVWPV-VQTJNVASSA-N
XLogP5.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
CID 7370728
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-[7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 6501262
1-[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370659
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
2-methoxy-1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370670
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,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
1-[(5R,7R)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
CID 7370499
1-[7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 6501279
1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370654

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one?
The IUPAC name of 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one (CID 7370701) is 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one.
What is the SMILES notation for 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one?
The canonical SMILES for 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one is CCCCC(=O)N1c2ncnn2[C@@H](c2ccccc2OC)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one?
The InChIKey is OWEKXOURCQVWPV-VQTJNVASSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-3-4-9-22(29)27-19(16-10-12-17(24)13-11-16)14-20(28-23(27)25-15-26-28)18-7-5-6-8-21(18)30-2/h5-8,10-13,15,19-20H,3-4,9,14H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one?
1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one has a molecular weight of 424.93 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7R)-5-(4-chlorophenyl)-7-(2-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one is sourced from PubChem (CID 7370701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).