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

C28H25ClFN5OS — CID 136720018

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

(7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136720018) has the molecular formula C28H25ClFN5OS and a molecular weight of 534.06 g/mol. Its IUPAC name is (7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136720018
• Molecular Formula: C28H25ClFN5OS
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.15
• IUPAC Name: (7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(F)cc2)n2nc(SCc3cccc(Cl)c3)nc2N1
• InChI: InChI=1S/C28H25ClFN5OS/c1-16-7-12-23(17(2)13-16)32-26(36)24-18(3)31-27-33-28(37-15-19-5-4-6-21(29)14-19)34-35(27)25(24)20-8-10-22(30)11-9-20/h4-14,25H,15H2,1-3H3,(H,32,36)(H,31,33,34)/t25-/m0/s1
• InChIKey: IQOVAAHIAQDNCG-VWLOTQADSA-N
• XLogP: 6.91
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136720018) is (7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(F)cc2)n2nc(SCc3cccc(Cl)c3)nc2N1.

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

The InChIKey is IQOVAAHIAQDNCG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25ClFN5OS/c1-16-7-12-23(17(2)13-16)32-26(36)24-18(3)31-27-33-28(37-15-19-5-4-6-21(29)14-19)34-35(27)25(24)20-8-10-22(30)11-9-20/h4-14,25H,15H2,1-3H3,(H,32,36)(H,31,33,34)/t25-/m0/s1.

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

(7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136720018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).