propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H30Cl2N4O4S — CID 135695301

About propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695301) has the molecular formula C27H30Cl2N4O4S and a molecular weight of 577.53 g/mol. Its IUPAC name is propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695301
• Molecular Formula: C27H30Cl2N4O4S
• Molecular Weight: 577.53 g/mol
• Exact Mass: 576.14
• IUPAC Name: propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCC)nn32)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H30Cl2N4O4S/c1-6-35-22-13-18(9-11-21(22)36-14-17-8-10-19(28)20(29)12-17)24-23(25(34)37-15(3)4)16(5)30-26-31-27(38-7-2)32-33(24)26/h8-13,15,24H,6-7,14H2,1-5H3,(H,30,31,32)
• InChIKey: AVJKMHZKFLHKRZ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695301) is propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCC)nn32)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is AVJKMHZKFLHKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4S/c1-6-35-22-13-18(9-11-21(22)36-14-17-8-10-19(28)20(29)12-17)24-23(25(34)37-15(3)4)16(5)30-26-31-27(38-7-2)32-33(24)26/h8-13,15,24H,6-7,14H2,1-5H3,(H,30,31,32).

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

propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 577.53 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).