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

C27H31ClN4O4S — CID 135806415

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

propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806415) has the molecular formula C27H31ClN4O4S and a molecular weight of 543.09 g/mol. Its IUPAC name is propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806415
• Molecular Formula: C27H31ClN4O4S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.18
• IUPAC Name: propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2ccccc2Cl)c(OC)c1
• InChI: InChI=1S/C27H31ClN4O4S/c1-5-13-35-25(33)23-17(3)29-26-30-27(37-14-6-2)31-32(26)24(23)18-11-12-21(22(15-18)34-4)36-16-19-9-7-8-10-20(19)28/h7-12,15,24H,5-6,13-14,16H2,1-4H3,(H,29,30,31)
• InChIKey: GUOMEKBZNIZCJZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806415) is propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2ccccc2Cl)c(OC)c1.

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

The InChIKey is GUOMEKBZNIZCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4S/c1-5-13-35-25(33)23-17(3)29-26-30-27(37-14-6-2)31-32(26)24(23)18-11-12-21(22(15-18)34-4)36-16-19-9-7-8-10-20(19)28/h7-12,15,24H,5-6,13-14,16H2,1-4H3,(H,29,30,31).

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

propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 543.09 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).