benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H19ClN6O4 — CID 135881940

About benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135881940) has the molecular formula C25H19ClN6O4 and a molecular weight of 502.92 g/mol. Its IUPAC name is benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135881940
• Molecular Formula: C25H19ClN6O4
• Molecular Weight: 502.92 g/mol
• Exact Mass: 502.12
• IUPAC Name: benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)n2nc(-c3cccnc3)nc2N1
• InChI: InChI=1S/C25H19ClN6O4/c1-15-21(24(33)36-14-16-6-3-2-4-7-16)22(17-9-10-19(26)20(12-17)32(34)35)31-25(28-15)29-23(30-31)18-8-5-11-27-13-18/h2-13,22H,14H2,1H3,(H,28,29,30)/t22-/m0/s1
• InChIKey: PRYXOJQAIDZHDE-QFIPXVFZSA-N
• XLogP: 4.93
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.92
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135881940) is benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)n2nc(-c3cccnc3)nc2N1.

What is the InChIKey of benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is PRYXOJQAIDZHDE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19ClN6O4/c1-15-21(24(33)36-14-16-6-3-2-4-7-16)22(17-9-10-19(26)20(12-17)32(34)35)31-25(28-15)29-23(30-31)18-8-5-11-27-13-18/h2-13,22H,14H2,1H3,(H,28,29,30)/t22-/m0/s1.

What are the key properties of benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 502.92 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (7S)-7-(4-chloro-3-nitrophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135881940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).