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

C32H34FN5O3S — CID 135806594

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

7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135806594) has the molecular formula C32H34FN5O3S and a molecular weight of 587.72 g/mol. Its IUPAC name is 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135806594
• Molecular Formula: C32H34FN5O3S
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.24
• IUPAC Name: 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3F)c(OCC)c1)C(C(=O)Nc1ccccc1C)=C(C)N2
• InChI: InChI=1S/C32H34FN5O3S/c1-5-17-42-32-36-31-34-21(4)28(30(39)35-25-14-10-7-11-20(25)3)29(38(31)37-32)22-15-16-26(27(18-22)40-6-2)41-19-23-12-8-9-13-24(23)33/h7-16,18,29H,5-6,17,19H2,1-4H3,(H,35,39)(H,34,36,37)
• InChIKey: LUZCRFJKCCUJNX-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135806594) is 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3F)c(OCC)c1)C(C(=O)Nc1ccccc1C)=C(C)N2.

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

The InChIKey is LUZCRFJKCCUJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3S/c1-5-17-42-32-36-31-34-21(4)28(30(39)35-25-14-10-7-11-20(25)3)29(38(31)37-32)22-15-16-26(27(18-22)40-6-2)41-19-23-12-8-9-13-24(23)33/h7-16,18,29H,5-6,17,19H2,1-4H3,(H,35,39)(H,34,36,37).

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

7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 587.72 g/mol, XLogP of 7.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135806594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).