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

C26H24ClN5OS2 — CID 136813904

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

(7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136813904) has the molecular formula C26H24ClN5OS2 and a molecular weight of 522.10 g/mol. Its IUPAC name is (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136813904
• Molecular Formula: C26H24ClN5OS2
• Molecular Weight: 522.10 g/mol
• Exact Mass: 521.11
• IUPAC Name: (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccs2)n2nc(SCc3ccc(Cl)cc3)nc2N1
• InChI: InChI=1S/C26H24ClN5OS2/c1-15-6-11-20(16(2)13-15)29-24(33)22-17(3)28-25-30-26(35-14-18-7-9-19(27)10-8-18)31-32(25)23(22)21-5-4-12-34-21/h4-13,23H,14H2,1-3H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
• InChIKey: PFPLRPHILNPNNM-HSZRJFAPSA-N
• XLogP: 6.83
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.10
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136813904) is (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cccs2)n2nc(SCc3ccc(Cl)cc3)nc2N1.

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

The InChIKey is PFPLRPHILNPNNM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24ClN5OS2/c1-15-6-11-20(16(2)13-15)29-24(33)22-17(3)28-25-30-26(35-14-18-7-9-19(27)10-8-18)31-32(25)23(22)21-5-4-12-34-21/h4-13,23H,14H2,1-3H3,(H,29,33)(H,28,30,31)/t23-/m1/s1.

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

(7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 522.10 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136813904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).