2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C26H21ClFN5OS — CID 135610701

About 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135610701) has the molecular formula C26H21ClFN5OS and a molecular weight of 506.01 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135610701
• Molecular Formula: C26H21ClFN5OS
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2cccc(F)c2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C26H21ClFN5OS/c1-16-22(24(34)30-20-11-3-2-4-12-20)23(17-9-7-10-19(28)14-17)33-25(29-16)31-26(32-33)35-15-18-8-5-6-13-21(18)27/h2-14,23H,15H2,1H3,(H,30,34)(H,29,31,32)
• InChIKey: YUTNQKQTQIZMHD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135610701) is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cccc(F)c2)n2nc(SCc3ccccc3Cl)nc2N1.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is YUTNQKQTQIZMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5OS/c1-16-22(24(34)30-20-11-3-2-4-12-20)23(17-9-7-10-19(28)14-17)33-25(29-16)31-26(32-33)35-15-18-8-5-6-13-21(18)27/h2-14,23H,15H2,1H3,(H,30,34)(H,29,31,32).

What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135610701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).