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

C26H29ClN4O4S — CID 135695257

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

propyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695257) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is propyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695257
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: propyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C26H29ClN4O4S/c1-5-13-34-24(32)22-16(3)28-25-29-26(36-6-2)30-31(25)23(22)18-9-12-20(21(14-18)33-4)35-15-17-7-10-19(27)11-8-17/h7-12,14,23H,5-6,13,15H2,1-4H3,(H,28,29,30)
• InChIKey: ZNZGMLNVAWVOHH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695257) is propyl 7-[4-[(4-chlorophenyl)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 propyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1.

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

The InChIKey is ZNZGMLNVAWVOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-5-13-34-24(32)22-16(3)28-25-29-26(36-6-2)30-31(25)23(22)18-9-12-20(21(14-18)33-4)35-15-17-7-10-19(27)11-8-17/h7-12,14,23H,5-6,13,15H2,1-4H3,(H,28,29,30).

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

propyl 7-[4-[(4-chlorophenyl)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 529.06 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[4-[(4-chlorophenyl)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 135695257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).