prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H31BrN4O4S — CID 135807844

About prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807844) has the molecular formula C28H31BrN4O4S and a molecular weight of 599.55 g/mol. Its IUPAC name is prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807844
• Molecular Formula: C28H31BrN4O4S
• Molecular Weight: 599.55 g/mol
• Exact Mass: 598.12
• IUPAC Name: prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2ccc(Br)cc2)c(OCC)c1
• InChI: InChI=1S/C28H31BrN4O4S/c1-5-14-36-26(34)24-18(4)30-27-31-28(38-15-6-2)32-33(27)25(24)20-10-13-22(23(16-20)35-7-3)37-17-19-8-11-21(29)12-9-19/h5,8-13,16,25H,1,6-7,14-15,17H2,2-4H3,(H,30,31,32)
• InChIKey: QDWANWLZBVXJBV-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807844) is prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2ccc(Br)cc2)c(OCC)c1.

What is the InChIKey of prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is QDWANWLZBVXJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O4S/c1-5-14-36-26(34)24-18(4)30-27-31-28(38-15-6-2)32-33(27)25(24)20-10-13-22(23(16-20)35-7-3)37-17-19-8-11-21(29)12-9-19/h5,8-13,16,25H,1,6-7,14-15,17H2,2-4H3,(H,30,31,32).

What are the key properties of prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 599.55 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).