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

C31H28Cl2N4O4S — CID 135663479

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

prop-2-enyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663479) has the molecular formula C31H28Cl2N4O4S and a molecular weight of 623.56 g/mol. Its IUPAC name is prop-2-enyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-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-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663479
• Molecular Formula: C31H28Cl2N4O4S
• Molecular Weight: 623.56 g/mol
• Exact Mass: 622.12
• IUPAC Name: prop-2-enyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccccc2Cl)c(OC)c1
• InChI: InChI=1S/C31H28Cl2N4O4S/c1-4-15-40-29(38)27-19(2)34-30-35-31(42-18-22-10-6-8-12-24(22)33)36-37(30)28(27)20-13-14-25(26(16-20)39-3)41-17-21-9-5-7-11-23(21)32/h4-14,16,28H,1,15,17-18H2,2-3H3,(H,34,35,36)
• InChIKey: YXKLQQSNDDEZIK-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.56
LogP ≤ 5	7.48
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-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-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-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663479) is prop-2-enyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-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-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-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-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccccc2Cl)c(OC)c1.

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

The InChIKey is YXKLQQSNDDEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O4S/c1-4-15-40-29(38)27-19(2)34-30-35-31(42-18-22-10-6-8-12-24(22)33)36-37(30)28(27)20-13-14-25(26(16-20)39-3)41-17-21-9-5-7-11-23(21)32/h4-14,16,28H,1,15,17-18H2,2-3H3,(H,34,35,36).

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

prop-2-enyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 623.56 g/mol, XLogP of 7.48, 11 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-chlorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).