propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H32N4O3S — CID 135806905

About propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806905) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806905
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)cc1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C27H32N4O3S/c1-6-15-35-27-29-26-28-19(5)23(25(32)34-17(2)3)24(31(26)30-27)21-11-13-22(14-12-21)33-16-20-9-7-18(4)8-10-20/h7-14,17,24H,6,15-16H2,1-5H3,(H,28,29,30)
• InChIKey: FJEDKCQRKVJBCB-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806905) is propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)cc1)C(C(=O)OC(C)C)=C(C)N2.

What is the InChIKey of propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is FJEDKCQRKVJBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-6-15-35-27-29-26-28-19(5)23(25(32)34-17(2)3)24(31(26)30-27)21-11-13-22(14-12-21)33-16-20-9-7-18(4)8-10-20/h7-14,17,24H,6,15-16H2,1-5H3,(H,28,29,30).

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

propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 492.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).