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

C29H29N5O2S — CID 135806938

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

5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135806938) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135806938
• Molecular Formula: C29H29N5O2S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.20
• IUPAC Name: 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)cc1)C(C(=O)Nc1ccccc1)=C(C)N2
• InChI: InChI=1S/C29H29N5O2S/c1-3-18-37-29-32-28-30-20(2)25(27(35)31-23-12-8-5-9-13-23)26(34(28)33-29)22-14-16-24(17-15-22)36-19-21-10-6-4-7-11-21/h4-17,26H,3,18-19H2,1-2H3,(H,31,35)(H,30,32,33)
• InChIKey: MBRPMJGQOTURBH-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135806938) is 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)cc1)C(C(=O)Nc1ccccc1)=C(C)N2.

What is the InChIKey of 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is MBRPMJGQOTURBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-3-18-37-29-32-28-30-20(2)25(27(35)31-23-12-8-5-9-13-23)26(34(28)33-29)22-14-16-24(17-15-22)36-19-21-10-6-4-7-11-21/h4-17,26H,3,18-19H2,1-2H3,(H,31,35)(H,30,32,33).

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

5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135806938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).