(7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C19H15F2IN4O — CID 136904878

About (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136904878) has the molecular formula C19H15F2IN4O and a molecular weight of 480.26 g/mol. Its IUPAC name is (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 136904878
• Molecular Formula: C19H15F2IN4O
• Molecular Weight: 480.26 g/mol
• Exact Mass: 480.03
• IUPAC Name: (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1nc2n(n1)[C@@H](c1ccc(OC(F)F)cc1)C=C(c1ccc(I)cc1)N2
• InChI: InChI=1S/C19H15F2IN4O/c1-11-23-19-24-16(12-2-6-14(22)7-3-12)10-17(26(19)25-11)13-4-8-15(9-5-13)27-18(20)21/h2-10,17-18H,1H3,(H,23,24,25)/t17-/m1/s1
• InChIKey: RWRXVTLXDWUOJK-QGZVFWFLSA-N
• XLogP: 4.85
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.26
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136904878) is (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

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

The canonical SMILES for (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2n(n1)[C@@H](c1ccc(OC(F)F)cc1)C=C(c1ccc(I)cc1)N2.

What is the InChIKey of (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is RWRXVTLXDWUOJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H15F2IN4O/c1-11-23-19-24-16(12-2-6-14(22)7-3-12)10-17(26(19)25-11)13-4-8-15(9-5-13)27-18(20)21/h2-10,17-18H,1H3,(H,23,24,25)/t17-/m1/s1.

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

(7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 480.26 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-(difluoromethoxy)phenyl]-5-(4-iodophenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136904878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).