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

C23H24ClN5O4S — CID 136726475

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

(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136726475) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136726475
• Molecular Formula: C23H24ClN5O4S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.12
• IUPAC Name: (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc([C@@H]2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(OC)c1OC
• InChI: InChI=1S/C23H24ClN5O4S/c1-12-18(21(25)30)19(14-9-16(31-2)20(33-4)17(10-14)32-3)29-22(26-12)27-23(28-29)34-11-13-7-5-6-8-15(13)24/h5-10,19H,11H2,1-4H3,(H2,25,30)(H,26,27,28)/t19-/m1/s1
• InChIKey: AHTUMCIICJUBMN-LJQANCHMSA-N
• XLogP: 4.02
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136726475) is (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@@H]2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(OC)c1OC.

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

The InChIKey is AHTUMCIICJUBMN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-12-18(21(25)30)19(14-9-16(31-2)20(33-4)17(10-14)32-3)29-22(26-12)27-23(28-29)34-11-13-7-5-6-8-15(13)24/h5-10,19H,11H2,1-4H3,(H2,25,30)(H,26,27,28)/t19-/m1/s1.

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

(7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 502.00 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136726475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).