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

C27H31ClN4O3S — CID 135694766

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

propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694766) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694766
• Molecular Formula: C27H31ClN4O3S
• Molecular Weight: 527.09 g/mol
• Exact Mass: 526.18
• IUPAC Name: propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3)c1)C(C(=O)OCCC)=C(C)N2
• InChI: InChI=1S/C27H31ClN4O3S/c1-4-6-15-36-27-30-26-29-18(3)23(25(33)34-14-5-2)24(32(26)31-27)20-8-7-9-22(16-20)35-17-19-10-12-21(28)13-11-19/h7-13,16,24H,4-6,14-15,17H2,1-3H3,(H,29,30,31)
• InChIKey: LLNUEWOIUPFXIQ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.09
LogP ≤ 5	6.64
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 propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694766) is propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3)c1)C(C(=O)OCCC)=C(C)N2.

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

The InChIKey is LLNUEWOIUPFXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-4-6-15-36-27-30-26-29-18(3)23(25(33)34-14-5-2)24(32(26)31-27)20-8-7-9-22(16-20)35-17-19-10-12-21(28)13-11-19/h7-13,16,24H,4-6,14-15,17H2,1-3H3,(H,29,30,31).

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

propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 527.09 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-butylsulfanyl-7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).