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

C28H32N4O3S — CID 135694626

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

prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694626) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694626
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H32N4O3S/c1-5-7-17-36-28-30-27-29-20(4)24(26(33)34-16-6-2)25(32(27)31-28)22-10-8-9-11-23(22)35-18-21-14-12-19(3)13-15-21/h6,8-15,25H,2,5,7,16-18H2,1,3-4H3,(H,29,30,31)
• InChIKey: PHQZHDLTAWHHIV-UHFFFAOYSA-N
• XLogP: 6.08
• 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	504.66
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694626) is prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccccc1OCc1ccc(C)cc1.

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

The InChIKey is PHQZHDLTAWHHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-5-7-17-36-28-30-27-29-20(4)24(26(33)34-16-6-2)25(32(27)31-28)22-10-8-9-11-23(22)35-18-21-14-12-19(3)13-15-21/h6,8-15,25H,2,5,7,16-18H2,1,3-4H3,(H,29,30,31).

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

prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 504.66 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).