7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C34H30N6O5 — CID 135551367

About 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135551367) has the molecular formula C34H30N6O5 and a molecular weight of 602.65 g/mol. Its IUPAC name is 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135551367
• Molecular Formula: C34H30N6O5
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.23
• IUPAC Name: 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C34H30N6O5/c1-3-44-29-20-24(17-18-28(29)45-21-23-11-6-4-7-12-23)31-30(33(41)36-26-14-8-5-9-15-26)22(2)35-34-37-32(38-39(31)34)25-13-10-16-27(19-25)40(42)43/h4-20,31H,3,21H2,1-2H3,(H,36,41)(H,35,37,38)
• InChIKey: ZTJITVOPVWZFFQ-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 133.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
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 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135551367) is 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)ccc1OCc1ccccc1.

What is the InChIKey of 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is ZTJITVOPVWZFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O5/c1-3-44-29-20-24(17-18-28(29)45-21-23-11-6-4-7-12-23)31-30(33(41)36-26-14-8-5-9-15-26)22(2)35-34-37-32(38-39(31)34)25-13-10-16-27(19-25)40(42)43/h4-20,31H,3,21H2,1-2H3,(H,36,41)(H,35,37,38).

What are the key properties of 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 602.65 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(3-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135551367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).