(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H25N5O3S — CID 136883088

About (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136883088) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136883088
• Molecular Formula: C27H25N5O3S
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.17
• IUPAC Name: (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1cccc(O)c1
• InChI: InChI=1S/C27H25N5O3S/c1-17-23(25(34)29-21-13-6-7-14-22(21)35-2)24(19-11-8-12-20(33)15-19)32-26(28-17)30-27(31-32)36-16-18-9-4-3-5-10-18/h3-15,24,33H,16H2,1-2H3,(H,29,34)(H,28,30,31)/t24-/m1/s1
• InChIKey: VWIJCXVPWWVPHC-XMMPIXPASA-N
• XLogP: 5.21
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136883088) is (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1cccc(O)c1.

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

The InChIKey is VWIJCXVPWWVPHC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-17-23(25(34)29-21-13-6-7-14-22(21)35-2)24(19-11-8-12-20(33)15-19)32-26(28-17)30-27(31-32)36-16-18-9-4-3-5-10-18/h3-15,24,33H,16H2,1-2H3,(H,29,34)(H,28,30,31)/t24-/m1/s1.

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

(7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-benzylsulfanyl-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136883088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).