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

C28H26ClN5O2S — CID 136774225

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

(7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136774225) has the molecular formula C28H26ClN5O2S and a molecular weight of 532.07 g/mol. Its IUPAC name is (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136774225
• Molecular Formula: C28H26ClN5O2S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.15
• IUPAC Name: (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H26ClN5O2S/c1-17-7-6-8-19(15-17)16-37-28-32-27-30-18(2)24(26(35)31-22-9-4-5-10-23(22)36-3)25(34(27)33-28)20-11-13-21(29)14-12-20/h4-15,25H,16H2,1-3H3,(H,31,35)(H,30,32,33)/t25-/m0/s1
• InChIKey: STIPDSVVCHFZTA-VWLOTQADSA-N
• XLogP: 6.47
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136774225) is (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3cccc(C)c3)nn2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is STIPDSVVCHFZTA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26ClN5O2S/c1-17-7-6-8-19(15-17)16-37-28-32-27-30-18(2)24(26(35)31-22-9-4-5-10-23(22)36-3)25(34(27)33-28)20-11-13-21(29)14-12-20/h4-15,25H,16H2,1-3H3,(H,31,35)(H,30,32,33)/t25-/m0/s1.

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

(7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 532.07 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136774225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).