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

C30H29N5O3S — CID 135437024

About 7-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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 135437024) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 7-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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: 135437024
• Molecular Formula: C30H29N5O3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.20
• IUPAC Name: 7-(2-ethoxyphenyl)-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: CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(SCC(=O)c3ccc(C)cc3)nn21
• InChI: InChI=1S/C30H29N5O3S/c1-4-38-25-13-9-8-12-23(25)27-26(28(37)32-22-10-6-5-7-11-22)20(3)31-29-33-30(34-35(27)29)39-18-24(36)21-16-14-19(2)15-17-21/h5-17,27H,4,18H2,1-3H3,(H,32,37)(H,31,33,34)
• InChIKey: XICXYVRLAFZQSN-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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 135437024) is 7-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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 CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(SCC(=O)c3ccc(C)cc3)nn21.

What is the InChIKey of 7-(2-ethoxyphenyl)-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 XICXYVRLAFZQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-4-38-25-13-9-8-12-23(25)27-26(28(37)32-22-10-6-5-7-11-22)20(3)31-29-33-30(34-35(27)29)39-18-24(36)21-16-14-19(2)15-17-21/h5-17,27H,4,18H2,1-3H3,(H,32,37)(H,31,33,34).

What are the key properties of 7-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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 539.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-ethoxyphenyl)-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 135437024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).