benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H17BrF2N4O3 — CID 136674586

About benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136674586) has the molecular formula C21H17BrF2N4O3 and a molecular weight of 491.29 g/mol. Its IUPAC name is benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136674586
• Molecular Formula: C21H17BrF2N4O3
• Molecular Weight: 491.29 g/mol
• Exact Mass: 490.05
• IUPAC Name: benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc(Br)ccc2OC(F)F)n2ncnc2N1
• InChI: InChI=1S/C21H17BrF2N4O3/c1-12-17(19(29)30-10-13-5-3-2-4-6-13)18(28-21(27-12)25-11-26-28)15-9-14(22)7-8-16(15)31-20(23)24/h2-9,11,18,20H,10H2,1H3,(H,25,26,27)/t18-/m0/s1
• InChIKey: ANGHIILTLFLYMH-SFHVURJKSA-N
• XLogP: 4.67
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.29
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136674586) is benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2cc(Br)ccc2OC(F)F)n2ncnc2N1.

What is the InChIKey of benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ANGHIILTLFLYMH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17BrF2N4O3/c1-12-17(19(29)30-10-13-5-3-2-4-6-13)18(28-21(27-12)25-11-26-28)15-9-14(22)7-8-16(15)31-20(23)24/h2-9,11,18,20H,10H2,1H3,(H,25,26,27)/t18-/m0/s1.

What are the key properties of benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 491.29 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136674586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).