1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one

C23H26N4O — CID 7370271

IUPAC1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
SMILESCCCC(=O)N1c2ncnn2[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H26N4O/c1-4-5-22(28)26-20(18-10-6-16(2)7-11-18)14-21(27-23(26)24-15-25-27)19-12-8-17(3)9-13-19/h6-13,15,20-21H,4-5,14H2,1-3H3/t20-,21-/m1/s1
InChIKeyDNEDZFLWIZVVRU-NHCUHLMSSA-N
MW374.49 g/mol
LogP4.76
Rot. Bonds4

About 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one

1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one (PubChem CID 7370271) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
PubChem CID7370271
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
SMILESCCCC(=O)N1c2ncnn2[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H26N4O/c1-4-5-22(28)26-20(18-10-6-16(2)7-11-18)14-21(27-23(26)24-15-25-27)19-12-8-17(3)9-13-19/h6-13,15,20-21H,4-5,14H2,1-3H3/t20-,21-/m1/s1
InChIKeyDNEDZFLWIZVVRU-NHCUHLMSSA-N
XLogP4.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one with MolForge

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Related Compounds

1-[7-(4-fluorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 6501192
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-[(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,7S)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7337694
1-[(5S,7R)-5-(4-methoxyphenyl)-7-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7337693
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)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7369308
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
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-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370659
2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7369340

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?
The IUPAC name of 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one (CID 7370271) is 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?
The canonical SMILES for 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one is CCCC(=O)N1c2ncnn2[C@@H](c2ccc(C)cc2)C[C@@H]1c1ccc(C)cc1.
What is the InChIKey of 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?
The InChIKey is DNEDZFLWIZVVRU-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H26N4O/c1-4-5-22(28)26-20(18-10-6-16(2)7-11-18)14-21(27-23(26)24-15-25-27)19-12-8-17(3)9-13-19/h6-13,15,20-21H,4-5,14H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?
1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one has a molecular weight of 374.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one is sourced from PubChem (CID 7370271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).