benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C30H30N4O3S — CID 135695582

About benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695582) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695582
• Molecular Formula: C30H30N4O3S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.20
• IUPAC Name: benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2n(n1)C(c1cccc(OCc3ccc(C)cc3)c1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C30H30N4O3S/c1-4-38-30-32-29-31-21(3)26(28(35)37-19-22-9-6-5-7-10-22)27(34(29)33-30)24-11-8-12-25(17-24)36-18-23-15-13-20(2)14-16-23/h5-17,27H,4,18-19H2,1-3H3,(H,31,32,33)
• InChIKey: RSSKHJXTKHVPID-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695582) is benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSc1nc2n(n1)C(c1cccc(OCc3ccc(C)cc3)c1)C(C(=O)OCc1ccccc1)=C(C)N2.

What is the InChIKey of benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is RSSKHJXTKHVPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-4-38-30-32-29-31-21(3)26(28(35)37-19-22-9-6-5-7-10-22)27(34(29)33-30)24-11-8-12-25(17-24)36-18-23-15-13-20(2)14-16-23/h5-17,27H,4,18-19H2,1-3H3,(H,31,32,33).

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

benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-ethylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).