7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H37N5O3S — CID 135807731

About 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807731) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807731
• Molecular Formula: C29H37N5O3S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.26
• IUPAC Name: 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
• InChI: InChI=1S/C29H37N5O3S/c1-7-16-38-29-32-28-30-20(5)25(27(35)31-22-11-8-19(4)9-12-22)26(34(28)33-29)21-10-13-23(24(17-21)36-6)37-15-14-18(2)3/h8-13,17-18,26H,7,14-16H2,1-6H3,(H,31,35)(H,30,32,33)
• InChIKey: CGKYFDFCGXOLPB-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807731) is 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.

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

The InChIKey is CGKYFDFCGXOLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-7-16-38-29-32-28-30-20(5)25(27(35)31-22-11-8-19(4)9-12-22)26(34(28)33-29)21-10-13-23(24(17-21)36-6)37-15-14-18(2)3/h8-13,17-18,26H,7,14-16H2,1-6H3,(H,31,35)(H,30,32,33).

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

7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).