[(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone

C24H19N5O3 — CID 41339555

IUPAC[(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H19N5O3/c30-23(19-11-13-20(14-12-19)29(31)32)27-21(17-7-3-1-4-8-17)15-22(18-9-5-2-6-10-18)28-24(27)25-16-26-28/h1-14,16,21-22H,15H2/t21-,22-/m0/s1
InChIKeyKWYNUJKVCACJPF-VXKWHMMOSA-N
MW425.45 g/mol
LogP4.57
Rot. Bonds4

About [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone

[(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone (PubChem CID 41339555) has the molecular formula C24H19N5O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone
PubChem CID41339555
Molecular FormulaC24H19N5O3
Molecular Weight425.45 g/mol
Exact Mass425.15
IUPAC Name[(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C24H19N5O3/c30-23(19-11-13-20(14-12-19)29(31)32)27-21(17-7-3-1-4-8-17)15-22(18-9-5-2-6-10-18)28-24(27)25-16-26-28/h1-14,16,21-22H,15H2/t21-,22-/m0/s1
InChIKeyKWYNUJKVCACJPF-VXKWHMMOSA-N
XLogP4.57
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5R,7R)-5-(4-chlorophenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41339590
[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41002598
[(5S,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 7338643
[(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
[(5S,7S)-7-(2-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-phenylmethanone
CID 7370642
(4-methoxyphenyl)-[(5R,7S)-5-methyl-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 7337639
[(5R,7R)-7-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
CID 41340028
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
(3-methoxyphenyl)-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]methanone
CID 41002562
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
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
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

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone (CID 41339555) is [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1c2ncnn2[C@H](c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone?
The InChIKey is KWYNUJKVCACJPF-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H19N5O3/c30-23(19-11-13-20(14-12-19)29(31)32)27-21(17-7-3-1-4-8-17)15-22(18-9-5-2-6-10-18)28-24(27)25-16-26-28/h1-14,16,21-22H,15H2/t21-,22-/m0/s1.
What are the key properties of [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone?
[(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone has a molecular weight of 425.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-5,7-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 41339555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).