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

C27H28Cl2N4O3S — CID 135694954

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

prop-2-enyl 2-butylsulfanyl-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694954) has the molecular formula C27H28Cl2N4O3S and a molecular weight of 559.52 g/mol. Its IUPAC name is prop-2-enyl 2-butylsulfanyl-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-butylsulfanyl-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694954
• Molecular Formula: C27H28Cl2N4O3S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.13
• IUPAC Name: prop-2-enyl 2-butylsulfanyl-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C27H28Cl2N4O3S/c1-4-6-14-37-27-31-26-30-17(3)23(25(34)35-13-5-2)24(33(26)32-27)19-8-10-20(11-9-19)36-16-18-7-12-21(28)22(29)15-18/h5,7-12,15,24H,2,4,6,13-14,16H2,1,3H3,(H,30,31,32)
• InChIKey: AQNBAZLOQZIPPD-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	7.07
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-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-butylsulfanyl-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694954) is prop-2-enyl 2-butylsulfanyl-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-butylsulfanyl-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is AQNBAZLOQZIPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O3S/c1-4-6-14-37-27-31-26-30-17(3)23(25(34)35-13-5-2)24(33(26)32-27)19-8-10-20(11-9-19)36-16-18-7-12-21(28)22(29)15-18/h5,7-12,15,24H,2,4,6,13-14,16H2,1,3H3,(H,30,31,32).

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

prop-2-enyl 2-butylsulfanyl-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 559.52 g/mol, XLogP of 7.07, 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-7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).