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

C30H31N5O4S — CID 136719775

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

(7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136719775) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is (7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136719775
• Molecular Formula: C30H31N5O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.21
• IUPAC Name: (7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC
• InChI: InChI=1S/C30H31N5O4S/c1-18-11-9-10-14-22(18)32-28(36)25-19(2)31-29-33-30(40-17-20-12-7-6-8-13-20)34-35(29)26(25)21-15-23(37-3)27(39-5)24(16-21)38-4/h6-16,26H,17H2,1-5H3,(H,32,36)(H,31,33,34)/t26-/m0/s1
• InChIKey: APHDSTARFLOSDS-SANMLTNESA-N
• XLogP: 5.83
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136719775) is (7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc(OC)c1OC.

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

The InChIKey is APHDSTARFLOSDS-SANMLTNESA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-18-11-9-10-14-22(18)32-28(36)25-19(2)31-29-33-30(40-17-20-12-7-6-8-13-20)34-35(29)26(25)21-15-23(37-3)27(39-5)24(16-21)38-4/h6-16,26H,17H2,1-5H3,(H,32,36)(H,31,33,34)/t26-/m0/s1.

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

(7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136719775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).