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

C28H34N4O3S — CID 135694643

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

propan-2-yl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694643) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is propan-2-yl 2-butylsulfanyl-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: propan-2-yl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694643
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: propan-2-yl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1cccc(OCc3ccc(C)cc3)c1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C28H34N4O3S/c1-6-7-15-36-28-30-27-29-20(5)24(26(33)35-18(2)3)25(32(27)31-28)22-9-8-10-23(16-22)34-17-21-13-11-19(4)12-14-21/h8-14,16,18,25H,6-7,15,17H2,1-5H3,(H,29,30,31)
• InChIKey: VFMASARENFWIRC-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-butylsulfanyl-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 propan-2-yl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694643) is propan-2-yl 2-butylsulfanyl-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 propan-2-yl 2-butylsulfanyl-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 propan-2-yl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1cccc(OCc3ccc(C)cc3)c1)C(C(=O)OC(C)C)=C(C)N2.

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

The InChIKey is VFMASARENFWIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-6-7-15-36-28-30-27-29-20(5)24(26(33)35-18(2)3)25(32(27)31-28)22-9-8-10-23(16-22)34-17-21-13-11-19(4)12-14-21/h8-14,16,18,25H,6-7,15,17H2,1-5H3,(H,29,30,31).

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

propan-2-yl 2-butylsulfanyl-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 506.67 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-butylsulfanyl-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 135694643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).