prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C31H29ClN4O3S — CID 135790196

About prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790196) has the molecular formula C31H29ClN4O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790196
• Molecular Formula: C31H29ClN4O3S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.16
• IUPAC Name: prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCCc2ccccc2)cc1
• InChI: InChI=1S/C31H29ClN4O3S/c1-3-18-39-29(37)27-21(2)33-30-34-31(40-20-24-11-7-8-12-26(24)32)35-36(30)28(27)23-13-15-25(16-14-23)38-19-17-22-9-5-4-6-10-22/h3-16,28H,1,17-20H2,2H3,(H,33,34,35)
• InChIKey: POWHTXGICGFLKU-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790196) is prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCCc2ccccc2)cc1.

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

The InChIKey is POWHTXGICGFLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3S/c1-3-18-39-29(37)27-21(2)33-30-34-31(40-20-24-11-7-8-12-26(24)32)35-36(30)28(27)23-13-15-25(16-14-23)38-19-17-22-9-5-4-6-10-22/h3-16,28H,1,17-20H2,2H3,(H,33,34,35).

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

prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 573.12 g/mol, XLogP of 6.86, 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-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).