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

C30H30ClN5O2S — CID 136720217

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

(7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136720217) has the molecular formula C30H30ClN5O2S and a molecular weight of 560.12 g/mol. Its IUPAC name is (7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136720217
• Molecular Formula: C30H30ClN5O2S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.18
• IUPAC Name: (7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4cccc(Cl)c4)nn3[C@@H]2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C30H30ClN5O2S/c1-18(2)21-8-10-22(11-9-21)27-26(28(37)33-24-12-14-25(38-4)15-13-24)19(3)32-29-34-30(35-36(27)29)39-17-20-6-5-7-23(31)16-20/h5-16,18,27H,17H2,1-4H3,(H,33,37)(H,32,34,35)/t27-/m1/s1
• InChIKey: NDOXVTZZVXPGHY-HHHXNRCGSA-N
• XLogP: 7.28
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136720217) is (7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4cccc(Cl)c4)nn3[C@@H]2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is NDOXVTZZVXPGHY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H30ClN5O2S/c1-18(2)21-8-10-22(11-9-21)27-26(28(37)33-24-12-14-25(38-4)15-13-24)19(3)32-29-34-30(35-36(27)29)39-17-20-6-5-7-23(31)16-20/h5-16,18,27H,17H2,1-4H3,(H,33,37)(H,32,34,35)/t27-/m1/s1.

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

(7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 560.12 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136720217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).