N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H20Cl2FN5OS — CID 135572578

About N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135572578) has the molecular formula C26H20Cl2FN5OS and a molecular weight of 540.45 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135572578
• Molecular Formula: C26H20Cl2FN5OS
• Molecular Weight: 540.45 g/mol
• Exact Mass: 539.07
• IUPAC Name: N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(F)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C26H20Cl2FN5OS/c1-15-22(24(35)31-20-12-8-18(27)9-13-20)23(16-6-10-19(29)11-7-16)34-25(30-15)32-26(33-34)36-14-17-4-2-3-5-21(17)28/h2-13,23H,14H2,1H3,(H,31,35)(H,30,32,33)
• InChIKey: NWQMDXDKWMBBEH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135572578) is N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(F)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

What is the InChIKey of N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is NWQMDXDKWMBBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FN5OS/c1-15-22(24(35)31-20-12-8-18(27)9-13-20)23(16-6-10-19(29)11-7-16)34-25(30-15)32-26(33-34)36-14-17-4-2-3-5-21(17)28/h2-13,23H,14H2,1H3,(H,31,35)(H,30,32,33).

What are the key properties of N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 540.45 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135572578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).