N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide

C21H19Cl2N5O — CID 136721594

About N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide

N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide (PubChem CID 136721594) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
• PubChem CID: 136721594
• Molecular Formula: C21H19Cl2N5O
• Molecular Weight: 428.32 g/mol
• Exact Mass: 427.10
• IUPAC Name: N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C21H19Cl2N5O/c1-12(2)19(29)25-20-26-21-24-17(13-3-7-15(22)8-4-13)11-18(28(21)27-20)14-5-9-16(23)10-6-14/h3-12,18H,1-2H3,(H2,24,25,26,27,29)/t18-/m1/s1
• InChIKey: FTBMFBOAECUMAU-GOSISDBHSA-N
• XLogP: 5.24
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.32
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide (CID 136721594) is N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2.

What is the InChIKey of N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide?

The InChIKey is FTBMFBOAECUMAU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c1-12(2)19(29)25-20-26-21-24-17(13-3-7-15(22)8-4-13)11-18(28(21)27-20)14-5-9-16(23)10-6-14/h3-12,18H,1-2H3,(H2,24,25,26,27,29)/t18-/m1/s1.

What are the key properties of N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide?

N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide has a molecular weight of 428.32 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 136721594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).