prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H26Cl2N4O4S — CID 135695738

About prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695738) has the molecular formula C26H26Cl2N4O4S and a molecular weight of 561.49 g/mol. Its IUPAC name is prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695738
• Molecular Formula: C26H26Cl2N4O4S
• Molecular Weight: 561.49 g/mol
• Exact Mass: 560.11
• IUPAC Name: prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C26H26Cl2N4O4S/c1-5-11-35-24(33)22-15(3)29-25-30-26(37-6-2)31-32(25)23(22)16-8-10-20(21(12-16)34-4)36-14-17-7-9-18(27)13-19(17)28/h5,7-10,12-13,23H,1,6,11,14H2,2-4H3,(H,29,30,31)
• InChIKey: WBFWJDZUIYCUFS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	6.30
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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695738) is prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.

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

The InChIKey is WBFWJDZUIYCUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4S/c1-5-11-35-24(33)22-15(3)29-25-30-26(37-6-2)31-32(25)23(22)16-8-10-20(21(12-16)34-4)36-14-17-7-9-18(27)13-19(17)28/h5,7-10,12-13,23H,1,6,11,14H2,2-4H3,(H,29,30,31).

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

prop-2-enyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 561.49 g/mol, XLogP of 6.30, 10 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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).