(7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H16F2N4O2 — CID 136879910

About (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136879910) has the molecular formula C19H16F2N4O2 and a molecular weight of 370.36 g/mol. Its IUPAC name is (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136879910
• Molecular Formula: C19H16F2N4O2
• Molecular Weight: 370.36 g/mol
• Exact Mass: 370.12
• IUPAC Name: (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: COc1cccc(C2=C[C@@H](c3ccc(OC(F)F)cc3)n3ncnc3N2)c1
• InChI: InChI=1S/C19H16F2N4O2/c1-26-15-4-2-3-13(9-15)16-10-17(25-19(24-16)22-11-23-25)12-5-7-14(8-6-12)27-18(20)21/h2-11,17-18H,1H3,(H,22,23,24)/t17-/m0/s1
• InChIKey: DACHULROIOVDDG-KRWDZBQOSA-N
• XLogP: 3.94
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.36
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136879910) is (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cccc(C2=C[C@@H](c3ccc(OC(F)F)cc3)n3ncnc3N2)c1.

What is the InChIKey of (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is DACHULROIOVDDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16F2N4O2/c1-26-15-4-2-3-13(9-15)16-10-17(25-19(24-16)22-11-23-25)12-5-7-14(8-6-12)27-18(20)21/h2-11,17-18H,1H3,(H,22,23,24)/t17-/m0/s1.

What are the key properties of (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

(7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 370.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-[4-(difluoromethoxy)phenyl]-5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136879910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).