benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C28H21F3N6O2 — CID 158637097

About benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 158637097) has the molecular formula C28H21F3N6O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• PubChem CID: 158637097
• Molecular Formula: C28H21F3N6O2
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.17
• IUPAC Name: benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• SMILES: CC1=C(N)C(c2ccc(C#N)cc2)n2nc(C(=O)OCc3ccccc3)nc2N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H21F3N6O2/c1-17-23(33)24(20-12-10-18(15-32)11-13-20)37-27(36(17)22-9-5-8-21(14-22)28(29,30)31)34-25(35-37)26(38)39-16-19-6-3-2-4-7-19/h2-14,24H,16,33H2,1H3
• InChIKey: HZXFUFFSRXZVAT-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 110.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The IUPAC name of benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 158637097) is benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

What is the SMILES notation for benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The canonical SMILES for benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CC1=C(N)C(c2ccc(C#N)cc2)n2nc(C(=O)OCc3ccccc3)nc2N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

The InChIKey is HZXFUFFSRXZVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O2/c1-17-23(33)24(20-12-10-18(15-32)11-13-20)37-27(36(17)22-9-5-8-21(14-22)28(29,30)31)34-25(35-37)26(38)39-16-19-6-3-2-4-7-19/h2-14,24H,16,33H2,1H3.

What are the key properties of benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?

benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 530.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 158637097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).