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

C29H27N5O2S — CID 135437021

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

5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437021) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 5-methyl-7-(2-methylphenyl)-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: 5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135437021
• Molecular Formula: C29H27N5O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.19
• IUPAC Name: 5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2C)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
• InChI: InChI=1S/C29H27N5O2S/c1-18-13-15-21(16-14-18)24(35)17-37-29-32-28-30-20(3)25(27(36)31-22-10-5-4-6-11-22)26(34(28)33-29)23-12-8-7-9-19(23)2/h4-16,26H,17H2,1-3H3,(H,31,36)(H,30,32,33)
• InChIKey: WZXQURYMHDFVOJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylphenyl)-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 5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437021) is 5-methyl-7-(2-methylphenyl)-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 5-methyl-7-(2-methylphenyl)-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 5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2C)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1.

What is the InChIKey of 5-methyl-7-(2-methylphenyl)-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 WZXQURYMHDFVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-18-13-15-21(16-14-18)24(35)17-37-29-32-28-30-20(3)25(27(36)31-22-10-5-4-6-11-22)26(34(28)33-29)23-12-8-7-9-19(23)2/h4-16,26H,17H2,1-3H3,(H,31,36)(H,30,32,33).

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

5-methyl-7-(2-methylphenyl)-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 509.64 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-7-(2-methylphenyl)-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 135437021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).