7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H27N5O4S — CID 135437027

About 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437027) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135437027
• Molecular Formula: C29H27N5O4S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.18
• IUPAC Name: 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCC(=O)c4ccc(C)cc4)nn32)ccc1O
• InChI: InChI=1S/C29H27N5O4S/c1-17-9-11-19(12-10-17)23(36)16-39-29-32-28-30-18(2)25(27(37)31-21-7-5-4-6-8-21)26(34(28)33-29)20-13-14-22(35)24(15-20)38-3/h4-15,26,35H,16H2,1-3H3,(H,31,37)(H,30,32,33)
• InChIKey: APZMIRCIQQLJFX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437027) is 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCC(=O)c4ccc(C)cc4)nn32)ccc1O.

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

The InChIKey is APZMIRCIQQLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-17-9-11-19(12-10-17)23(36)16-39-29-32-28-30-18(2)25(27(37)31-21-7-5-4-6-8-21)26(34(28)33-29)20-13-14-22(35)24(15-20)38-3/h4-15,26,35H,16H2,1-3H3,(H,31,37)(H,30,32,33).

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

7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).